1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea

C254H342N34O23S7 — CID 161243739

IUPAC1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea
SMILESCC(=O)O[C@@H]1CCC[C@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccccc5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(C)=O)C1.CNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(C(C)C)Cc2ccccc21
InChIInChI=1S/C39H51N5O3S.C37H51N7O3S.C37H50N6O3S.C37H53N5O3S.C36H51N5O3S.2C34H43N3O4S/c1-3-42-27-30-10-7-8-13-35(30)39(28-42,36-14-9-15-37(36)41-38(45)40-2)31-20-22-43(23-21-31)24-29-25-44(26-29)32-16-18-34(19-17-32)48(46,47)33-11-5-4-6-12-33;1-4-42-24-28-8-5-6-9-33(28)37(26-42,34-10-7-11-35(34)40-36(45)38-2)29-16-18-43(19-17-29)21-27-22-44(23-27)30-12-14-31(15-13-30)48(46,47)32-20-39-41(3)25-32;1-4-41-24-29-8-5-6-9-34(29)37(26-41,35-10-7-11-36(35)39-27(2)44)30-16-18-42(19-17-30)21-28-22-43(23-28)31-12-14-32(15-13-31)47(45,46)33-20-38-40(3)25-33;1-26(2)42-24-28-7-4-5-8-33(28)37(25-42,34-9-6-10-35(34)39-36(43)38-3)29-17-19-40(20-18-29)21-27-22-41(23-27)30-11-13-31(14-12-30)46(44,45)32-15-16-32;1-3-39-24-27-7-4-5-8-32(27)36(25-39,33-9-6-10-34(33)38-35(42)37-2)28-17-19-40(20-18-28)21-26-22-41(23-26)29-11-13-30(14-12-29)45(43,44)31-15-16-31;2*1-24-6-3-4-7-31(24)34(23-35,32-8-5-9-33(32)41-25(2)38)27-16-18-36(19-17-27)20-26-21-37(22-26)28-10-12-29(13-11-28)42(39,40)30-14-15-30/h4-8,10-13,16-19,29,31,36-37H,3,9,14-15,20-28H2,1-2H3,(H2,40,41,45);5-6,8-9,12-15,20,25,27,29,34-35H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H2,38,40,45);5-6,8-9,12-15,20,25,28,30,35-36H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H,39,44);4-5,7-8,11-14,26-27,29,32,34-35H,6,9-10,15-25H2,1-3H3,(H2,38,39,43);4-5,7-8,11-14,26,28,31,33-34H,3,6,9-10,15-25H2,1-2H3,(H2,37,38,42);2*3-4,6-7,10-13,26-27,30,32-33H,5,8-9,14-22H2,1-2H3/t36-,37-,39?;34-,35-,37?;35-,36-,37?;34-,35-,37?;33-,34-,36?;2*32-,33-,34?/m0000010/s1
InChIKeyVAIUYAPMVUQGJZ-JAFUVPTJSA-N
MW4464.21 g/mol
LogP34.51
Rot. Bonds63

About 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea

1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea (PubChem CID 161243739) has the molecular formula C254H342N34O23S7 and a molecular weight of 4464.21 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea.

Molecular Properties

Compound Name1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea
PubChem CID161243739
Molecular FormulaC254H342N34O23S7
Molecular Weight4464.21 g/mol
Exact Mass4460.47
IUPAC Name1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea
SMILESCC(=O)O[C@@H]1CCC[C@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccccc5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(C)=O)C1.CNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(C(C)C)Cc2ccccc21
InChIInChI=1S/C39H51N5O3S.C37H51N7O3S.C37H50N6O3S.C37H53N5O3S.C36H51N5O3S.2C34H43N3O4S/c1-3-42-27-30-10-7-8-13-35(30)39(28-42,36-14-9-15-37(36)41-38(45)40-2)31-20-22-43(23-21-31)24-29-25-44(26-29)32-16-18-34(19-17-32)48(46,47)33-11-5-4-6-12-33;1-4-42-24-28-8-5-6-9-33(28)37(26-42,34-10-7-11-35(34)40-36(45)38-2)29-16-18-43(19-17-29)21-27-22-44(23-27)30-12-14-31(15-13-30)48(46,47)32-20-39-41(3)25-32;1-4-41-24-29-8-5-6-9-34(29)37(26-41,35-10-7-11-36(35)39-27(2)44)30-16-18-42(19-17-30)21-28-22-43(23-28)31-12-14-32(15-13-31)47(45,46)33-20-38-40(3)25-33;1-26(2)42-24-28-7-4-5-8-33(28)37(25-42,34-9-6-10-35(34)39-36(43)38-3)29-17-19-40(20-18-29)21-27-22-41(23-27)30-11-13-31(14-12-30)46(44,45)32-15-16-32;1-3-39-24-27-7-4-5-8-32(27)36(25-39,33-9-6-10-34(33)38-35(42)37-2)28-17-19-40(20-18-28)21-26-22-41(23-26)29-11-13-30(14-12-29)45(43,44)31-15-16-31;2*1-24-6-3-4-7-31(24)34(23-35,32-8-5-9-33(32)41-25(2)38)27-16-18-36(19-17-27)20-26-21-37(22-26)28-10-12-29(13-11-28)42(39,40)30-14-15-30/h4-8,10-13,16-19,29,31,36-37H,3,9,14-15,20-28H2,1-2H3,(H2,40,41,45);5-6,8-9,12-15,20,25,27,29,34-35H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H2,38,40,45);5-6,8-9,12-15,20,25,28,30,35-36H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H,39,44);4-5,7-8,11-14,26-27,29,32,34-35H,6,9-10,15-25H2,1-3H3,(H2,38,39,43);4-5,7-8,11-14,26,28,31,33-34H,3,6,9-10,15-25H2,1-2H3,(H2,37,38,42);2*3-4,6-7,10-13,26-27,30,32-33H,5,8-9,14-22H2,1-2H3/t36-,37-,39?;34-,35-,37?;35-,36-,37?;34-,35-,37?;33-,34-,36?;2*32-,33-,34?/m0000010/s1
InChIKeyVAIUYAPMVUQGJZ-JAFUVPTJSA-N
XLogP34.51
TPSA629.98 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds63
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004464.21
LogP ≤ 534.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1048

Analyze 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea with MolForge

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Related Compounds

[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate
CID 158020763
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
[(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446742
1-[(2S)-1-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea
CID 145397294
[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 159886012
[(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446689
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225
methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate
CID 166724549
1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen
CID 145397504
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
N-[(1S,2R)-2-(4-cyclohexyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)cyclopentyl]acetamide
CID 159682516

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea?
The IUPAC name of 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea (CID 161243739) is 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea.
What is the SMILES notation for 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea?
The canonical SMILES for 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea is CC(=O)O[C@@H]1CCC[C@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1C)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccccc5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(=O)NC)C1.CCN1Cc2ccccc2C(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5cnn(C)c5)cc4)C3)CC2)([C@H]2CCC[C@@H]2NC(C)=O)C1.CNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(C(C)C)Cc2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea?
The InChIKey is VAIUYAPMVUQGJZ-JAFUVPTJSA-N. The full InChI is InChI=1S/C39H51N5O3S.C37H51N7O3S.C37H50N6O3S.C37H53N5O3S.C36H51N5O3S.2C34H43N3O4S/c1-3-42-27-30-10-7-8-13-35(30)39(28-42,36-14-9-15-37(36)41-38(45)40-2)31-20-22-43(23-21-31)24-29-25-44(26-29)32-16-18-34(19-17-32)48(46,47)33-11-5-4-6-12-33;1-4-42-24-28-8-5-6-9-33(28)37(26-42,34-10-7-11-35(34)40-36(45)38-2)29-16-18-43(19-17-29)21-27-22-44(23-27)30-12-14-31(15-13-30)48(46,47)32-20-39-41(3)25-32;1-4-41-24-29-8-5-6-9-34(29)37(26-41,35-10-7-11-36(35)39-27(2)44)30-16-18-42(19-17-30)21-28-22-43(23-28)31-12-14-32(15-13-31)47(45,46)33-20-38-40(3)25-33;1-26(2)42-24-28-7-4-5-8-33(28)37(25-42,34-9-6-10-35(34)39-36(43)38-3)29-17-19-40(20-18-29)21-27-22-41(23-27)30-11-13-31(14-12-30)46(44,45)32-15-16-32;1-3-39-24-27-7-4-5-8-32(27)36(25-39,33-9-6-10-34(33)38-35(42)37-2)28-17-19-40(20-18-28)21-26-22-41(23-26)29-11-13-30(14-12-29)45(43,44)31-15-16-31;2*1-24-6-3-4-7-31(24)34(23-35,32-8-5-9-33(32)41-25(2)38)27-16-18-36(19-17-27)20-26-21-37(22-26)28-10-12-29(13-11-28)42(39,40)30-14-15-30/h4-8,10-13,16-19,29,31,36-37H,3,9,14-15,20-28H2,1-2H3,(H2,40,41,45);5-6,8-9,12-15,20,25,27,29,34-35H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H2,38,40,45);5-6,8-9,12-15,20,25,28,30,35-36H,4,7,10-11,16-19,21-24,26H2,1-3H3,(H,39,44);4-5,7-8,11-14,26-27,29,32,34-35H,6,9-10,15-25H2,1-3H3,(H2,38,39,43);4-5,7-8,11-14,26,28,31,33-34H,3,6,9-10,15-25H2,1-2H3,(H2,37,38,42);2*3-4,6-7,10-13,26-27,30,32-33H,5,8-9,14-22H2,1-2H3/t36-,37-,39?;34-,35-,37?;35-,36-,37?;34-,35-,37?;33-,34-,36?;2*32-,33-,34?/m0000010/s1.
What are the key properties of 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea?
1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea has a molecular weight of 4464.21 g/mol, XLogP of 34.51, 63 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea is sourced from PubChem (CID 161243739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).