1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea

C232H294N30O15S4 — CID 158287714

IUPAC1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea
SMILESCN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O2.C25H33N3O2.C25H33N3O.C25H29N3O.C24H29N3O2S.C24H29N3OS.C22H29N3O2.C22H29N3O.C20H27N3O2S.C20H27N3OS/c1-25(2,21-10-8-17-6-4-5-7-18(17)12-21)27-24(30)26-15-22-13-19-9-11-23(29)14-20(19)16-28(22)3;1-25(2,14-17-10-18-6-4-5-7-19(18)11-17)27-24(30)26-15-22-12-20-8-9-23(29)13-21(20)16-28(22)3;1-25(2,15-18-12-19-8-4-5-9-20(19)13-18)27-24(29)26-16-23-14-21-10-6-7-11-22(21)17-28(23)3;1-25(2,22-13-12-18-8-4-5-9-19(18)14-22)27-24(29)26-16-23-15-20-10-6-7-11-21(20)17-28(23)3;1-24(2,13-21-12-17-6-4-5-7-22(17)30-21)26-23(29)25-14-19-10-16-8-9-20(28)11-18(16)15-27(19)3;1-24(2,14-21-13-18-9-6-7-11-22(18)29-21)26-23(28)25-15-20-12-17-8-4-5-10-19(17)16-27(20)3;1-22(2,13-16-7-5-4-6-8-16)24-21(27)23-14-19-11-17-9-10-20(26)12-18(17)15-25(19)3;1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3;1-20(2,10-14-6-7-26-13-14)22-19(25)21-11-17-8-15-4-5-18(24)9-16(15)12-23(17)3;1-20(2,11-15-8-9-25-14-15)22-19(24)21-12-18-10-16-6-4-5-7-17(16)13-23(18)3/h4-12,14,22,29H,13,15-16H2,1-3H3,(H2,26,27,30);4-9,13,17,22,29H,10-12,14-16H2,1-3H3,(H2,26,27,30);4-11,18,23H,12-17H2,1-3H3,(H2,26,27,29);4-14,23H,15-17H2,1-3H3,(H2,26,27,29);4-9,11-12,19,28H,10,13-15H2,1-3H3,(H2,25,26,29);4-11,13,20H,12,14-16H2,1-3H3,(H2,25,26,28);4-10,12,19,26H,11,13-15H2,1-3H3,(H2,23,24,27);4-12,20H,13-16H2,1-3H3,(H2,23,24,26);4-7,9,13,17,24H,8,10-12H2,1-3H3,(H2,21,22,25);4-9,14,18H,10-13H2,1-3H3,(H2,21,22,24)
InChIKeyGKZFYZKAVSXCAX-UHFFFAOYSA-N
MW3871.37 g/mol
LogP37.98
Rot. Bonds48

About 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea

1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea (PubChem CID 158287714) has the molecular formula C232H294N30O15S4 and a molecular weight of 3871.37 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea
PubChem CID158287714
Molecular FormulaC232H294N30O15S4
Molecular Weight3871.37 g/mol
Exact Mass3868.20
IUPAC Name1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea
SMILESCN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O2.C25H33N3O2.C25H33N3O.C25H29N3O.C24H29N3O2S.C24H29N3OS.C22H29N3O2.C22H29N3O.C20H27N3O2S.C20H27N3OS/c1-25(2,21-10-8-17-6-4-5-7-18(17)12-21)27-24(30)26-15-22-13-19-9-11-23(29)14-20(19)16-28(22)3;1-25(2,14-17-10-18-6-4-5-7-19(18)11-17)27-24(30)26-15-22-12-20-8-9-23(29)13-21(20)16-28(22)3;1-25(2,15-18-12-19-8-4-5-9-20(19)13-18)27-24(29)26-16-23-14-21-10-6-7-11-22(21)17-28(23)3;1-25(2,22-13-12-18-8-4-5-9-19(18)14-22)27-24(29)26-16-23-15-20-10-6-7-11-21(20)17-28(23)3;1-24(2,13-21-12-17-6-4-5-7-22(17)30-21)26-23(29)25-14-19-10-16-8-9-20(28)11-18(16)15-27(19)3;1-24(2,14-21-13-18-9-6-7-11-22(18)29-21)26-23(28)25-15-20-12-17-8-4-5-10-19(17)16-27(20)3;1-22(2,13-16-7-5-4-6-8-16)24-21(27)23-14-19-11-17-9-10-20(26)12-18(17)15-25(19)3;1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3;1-20(2,10-14-6-7-26-13-14)22-19(25)21-11-17-8-15-4-5-18(24)9-16(15)12-23(17)3;1-20(2,11-15-8-9-25-14-15)22-19(24)21-12-18-10-16-6-4-5-7-17(16)13-23(18)3/h4-12,14,22,29H,13,15-16H2,1-3H3,(H2,26,27,30);4-9,13,17,22,29H,10-12,14-16H2,1-3H3,(H2,26,27,30);4-11,18,23H,12-17H2,1-3H3,(H2,26,27,29);4-14,23H,15-17H2,1-3H3,(H2,26,27,29);4-9,11-12,19,28H,10,13-15H2,1-3H3,(H2,25,26,29);4-11,13,20H,12,14-16H2,1-3H3,(H2,25,26,28);4-10,12,19,26H,11,13-15H2,1-3H3,(H2,23,24,27);4-12,20H,13-16H2,1-3H3,(H2,23,24,26);4-7,9,13,17,24H,8,10-12H2,1-3H3,(H2,21,22,25);4-9,14,18H,10-13H2,1-3H3,(H2,21,22,24)
InChIKeyGKZFYZKAVSXCAX-UHFFFAOYSA-N
XLogP37.98
TPSA544.85 Ų
H-Bond Donors25
H-Bond Acceptors29
Rotatable Bonds48
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003871.37
LogP ≤ 537.98
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1029

Analyze 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea (CID 158287714) is 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea is CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2cc(O)ccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1cc2ccccc2s1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccccc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)Cc1ccsc1.CN1Cc2ccccc2CC1CNC(=O)NC(C)(C)c1ccc2ccccc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea?
The InChIKey is GKZFYZKAVSXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.C25H33N3O2.C25H33N3O.C25H29N3O.C24H29N3O2S.C24H29N3OS.C22H29N3O2.C22H29N3O.C20H27N3O2S.C20H27N3OS/c1-25(2,21-10-8-17-6-4-5-7-18(17)12-21)27-24(30)26-15-22-13-19-9-11-23(29)14-20(19)16-28(22)3;1-25(2,14-17-10-18-6-4-5-7-19(18)11-17)27-24(30)26-15-22-12-20-8-9-23(29)13-21(20)16-28(22)3;1-25(2,15-18-12-19-8-4-5-9-20(19)13-18)27-24(29)26-16-23-14-21-10-6-7-11-22(21)17-28(23)3;1-25(2,22-13-12-18-8-4-5-9-19(18)14-22)27-24(29)26-16-23-15-20-10-6-7-11-21(20)17-28(23)3;1-24(2,13-21-12-17-6-4-5-7-22(17)30-21)26-23(29)25-14-19-10-16-8-9-20(28)11-18(16)15-27(19)3;1-24(2,14-21-13-18-9-6-7-11-22(18)29-21)26-23(28)25-15-20-12-17-8-4-5-10-19(17)16-27(20)3;1-22(2,13-16-7-5-4-6-8-16)24-21(27)23-14-19-11-17-9-10-20(26)12-18(17)15-25(19)3;1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3;1-20(2,10-14-6-7-26-13-14)22-19(25)21-11-17-8-15-4-5-18(24)9-16(15)12-23(17)3;1-20(2,11-15-8-9-25-14-15)22-19(24)21-12-18-10-16-6-4-5-7-17(16)13-23(18)3/h4-12,14,22,29H,13,15-16H2,1-3H3,(H2,26,27,30);4-9,13,17,22,29H,10-12,14-16H2,1-3H3,(H2,26,27,30);4-11,18,23H,12-17H2,1-3H3,(H2,26,27,29);4-14,23H,15-17H2,1-3H3,(H2,26,27,29);4-9,11-12,19,28H,10,13-15H2,1-3H3,(H2,25,26,29);4-11,13,20H,12,14-16H2,1-3H3,(H2,25,26,28);4-10,12,19,26H,11,13-15H2,1-3H3,(H2,23,24,27);4-12,20H,13-16H2,1-3H3,(H2,23,24,26);4-7,9,13,17,24H,8,10-12H2,1-3H3,(H2,21,22,25);4-9,14,18H,10-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea?
1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea has a molecular weight of 3871.37 g/mol, XLogP of 37.98, 48 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 158287714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).