(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)

C224H398F2N32O26 — CID 165051110

IUPAC(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(N(C)C)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCC(N(C)C)CC3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)(F)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1Cc1ccc(F)cc1.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)CC(CN(C)C)C3)CCN1C
InChIInChI=1S/C32H51FN4O2.C30H53FN4O4.C30H54N4O4.2C28H50N4O4.2C26H48N4O2.C24H44N4O4/c1-24(2)21-29-32(39)37(20-19-36(29)23-27-7-9-28(33)10-8-27)30(22-25(3)4)31(38)35-17-12-26(13-18-35)11-16-34-14-5-6-15-34;1-21(2)15-25-27(36)35(14-10-32-25)26(16-22(3)4)28(37)34-13-9-30(17-23(34)5)38-19-24(20-39-30)18-33-11-7-29(6,31)8-12-33;1-21(2)15-26-28(35)34(14-10-31-26)27(16-22(3)4)29(36)33-13-9-30(17-24(33)6)37-19-25(20-38-30)18-32-11-7-23(5)8-12-32;2*1-20(2)14-24-26(33)32(13-9-29-24)25(15-21(3)4)27(34)31-12-8-28(16-22(31)5)35-18-23(19-36-28)17-30-10-6-7-11-30;1-19(2)14-22-25(32)30(13-12-28(22)7)23(15-20(3)4)24(31)29-10-8-26(9-11-29)16-21(17-26)18-27(5)6;1-19(2)17-22-24(31)30(16-13-27-22)23(18-20(3)4)25(32)29-14-11-26(12-15-29)9-7-21(8-10-26)28(5)6;1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-15-19(16-32-24)26(5)6/h7-10,24-26,29-30H,5-6,11-23H2,1-4H3;21-26,32H,7-20H2,1-6H3;21-27,31H,7-20H2,1-6H3;2*20-25,29H,6-19H2,1-5H3;19-23H,8-18H2,1-7H3;19-23,27H,7-18H2,1-6H3;17-21,25H,7-16H2,1-6H3/t29-,30-;23-,24?,25-,26-,30?;24-,25?,26-,27-,30?;2*22-,23?,24-,25-,28?;2*22-,23-;20-,21-/m00000000/s1
InChIKeyPREDOZQBOJGLTN-BWPXUGKSSA-N
MW3993.84 g/mol
LogP25.32
Rot. Bonds65

About (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)

(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) (PubChem CID 165051110) has the molecular formula C224H398F2N32O26 and a molecular weight of 3993.84 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one).

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)
PubChem CID165051110
Molecular FormulaC224H398F2N32O26
Molecular Weight3993.84 g/mol
Exact Mass3991.08
IUPAC Name(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(N(C)C)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCC(N(C)C)CC3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)(F)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1Cc1ccc(F)cc1.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)CC(CN(C)C)C3)CCN1C
InChIInChI=1S/C32H51FN4O2.C30H53FN4O4.C30H54N4O4.2C28H50N4O4.2C26H48N4O2.C24H44N4O4/c1-24(2)21-29-32(39)37(20-19-36(29)23-27-7-9-28(33)10-8-27)30(22-25(3)4)31(38)35-17-12-26(13-18-35)11-16-34-14-5-6-15-34;1-21(2)15-25-27(36)35(14-10-32-25)26(16-22(3)4)28(37)34-13-9-30(17-23(34)5)38-19-24(20-39-30)18-33-11-7-29(6,31)8-12-33;1-21(2)15-26-28(35)34(14-10-31-26)27(16-22(3)4)29(36)33-13-9-30(17-24(33)6)37-19-25(20-38-30)18-32-11-7-23(5)8-12-32;2*1-20(2)14-24-26(33)32(13-9-29-24)25(15-21(3)4)27(34)31-12-8-28(16-22(31)5)35-18-23(19-36-28)17-30-10-6-7-11-30;1-19(2)14-22-25(32)30(13-12-28(22)7)23(15-20(3)4)24(31)29-10-8-26(9-11-29)16-21(17-26)18-27(5)6;1-19(2)17-22-24(31)30(16-13-27-22)23(18-20(3)4)25(32)29-14-11-26(12-15-29)9-7-21(8-10-26)28(5)6;1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-15-19(16-32-24)26(5)6/h7-10,24-26,29-30H,5-6,11-23H2,1-4H3;21-26,32H,7-20H2,1-6H3;21-27,31H,7-20H2,1-6H3;2*20-25,29H,6-19H2,1-5H3;19-23H,8-18H2,1-7H3;19-23,27H,7-18H2,1-6H3;17-21,25H,7-16H2,1-6H3/t29-,30-;23-,24?,25-,26-,30?;24-,25?,26-,27-,30?;2*22-,23?,24-,25-,28?;2*22-,23-;20-,21-/m00000000/s1
InChIKeyPREDOZQBOJGLTN-BWPXUGKSSA-N
XLogP25.32
TPSA521.84 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds65
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003993.84
LogP ≤ 525.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)?
The IUPAC name of (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) (CID 165051110) is (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one).
What is the SMILES notation for (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)?
The canonical SMILES for (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(N(C)C)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCC(N(C)C)CC3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)(F)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1Cc1ccc(F)cc1.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)CC(CN(C)C)C3)CCN1C.
What is the InChIKey of (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)?
The InChIKey is PREDOZQBOJGLTN-BWPXUGKSSA-N. The full InChI is InChI=1S/C32H51FN4O2.C30H53FN4O4.C30H54N4O4.2C28H50N4O4.2C26H48N4O2.C24H44N4O4/c1-24(2)21-29-32(39)37(20-19-36(29)23-27-7-9-28(33)10-8-27)30(22-25(3)4)31(38)35-17-12-26(13-18-35)11-16-34-14-5-6-15-34;1-21(2)15-25-27(36)35(14-10-32-25)26(16-22(3)4)28(37)34-13-9-30(17-23(34)5)38-19-24(20-39-30)18-33-11-7-29(6,31)8-12-33;1-21(2)15-26-28(35)34(14-10-31-26)27(16-22(3)4)29(36)33-13-9-30(17-24(33)6)37-19-25(20-38-30)18-32-11-7-23(5)8-12-32;2*1-20(2)14-24-26(33)32(13-9-29-24)25(15-21(3)4)27(34)31-12-8-28(16-22(31)5)35-18-23(19-36-28)17-30-10-6-7-11-30;1-19(2)14-22-25(32)30(13-12-28(22)7)23(15-20(3)4)24(31)29-10-8-26(9-11-29)16-21(17-26)18-27(5)6;1-19(2)17-22-24(31)30(16-13-27-22)23(18-20(3)4)25(32)29-14-11-26(12-15-29)9-7-21(8-10-26)28(5)6;1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-15-19(16-32-24)26(5)6/h7-10,24-26,29-30H,5-6,11-23H2,1-4H3;21-26,32H,7-20H2,1-6H3;21-27,31H,7-20H2,1-6H3;2*20-25,29H,6-19H2,1-5H3;19-23H,8-18H2,1-7H3;19-23,27H,7-18H2,1-6H3;17-21,25H,7-16H2,1-6H3/t29-,30-;23-,24?,25-,26-,30?;24-,25?,26-,27-,30?;2*22-,23?,24-,25-,28?;2*22-,23-;20-,21-/m00000000/s1.
What are the key properties of (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)?
(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) has a molecular weight of 3993.84 g/mol, XLogP of 25.32, 65 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one) is sourced from PubChem (CID 165051110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).