(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C231H413FN32O26 — CID 165029846

About (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 165029846) has the molecular formula C231H413FN32O26 and a molecular weight of 4074.04 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 165029846
• Molecular Formula: C231H413FN32O26
• Molecular Weight: 4074.04 g/mol
• Exact Mass: 4071.20
• IUPAC Name: (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC4(CC3)CC4)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC[C@@H](C)C3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OC2CCC(N(C)C)CC2O3)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(CN2CCC4(CC2)CC4)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCCC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC4(CC3)CC4)CC2)CCN1C.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)CCN1C
• InChI: InChI=1S/C31H54N4O4.C30H53FN4O4.2C29H52N4O4.C29H52N4O2.C28H50N4O4.C28H50N4O2.C27H50N4O2/c1-22(2)16-26-28(36)35(15-11-32-26)27(17-23(3)4)29(37)34-14-10-31(18-24(34)5)38-20-25(21-39-31)19-33-12-8-30(6-7-30)9-13-33;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)15-25-27(34)33(14-13-30(25)6)26(16-22(3)4)28(35)32-12-9-29(17-23(32)5)36-19-24(20-37-29)18-31-10-7-8-11-31;1-21(2)15-25-27(34)33(14-10-30-25)26(16-22(3)4)28(35)32-13-9-29(17-23(32)5)36-19-24(20-37-29)18-31-11-7-6-8-12-31;1-22(2)20-25-28(35)33(19-18-30(25)5)26(21-23(3)4)27(34)32-14-7-24(8-15-32)6-13-31-16-11-29(9-10-29)12-17-31;1-18(2)14-22-26(33)32(13-11-29-22)23(15-19(3)4)27(34)31-12-10-28(17-20(31)5)35-24-9-8-21(30(6)7)16-25(24)36-28;1-21(2)19-24-26(33)32(18-12-29-24)25(20-22(3)4)27(34)31-14-6-23(7-15-31)5-13-30-16-10-28(8-9-28)11-17-30;1-20(2)17-24-26(32)31(16-11-28-24)25(18-21(3)4)27(33)30-14-9-23(10-15-30)8-13-29-12-6-7-22(5)19-29/h22-27,32H,6-21H2,1-5H3;21-26,32H,7-20H2,1-6H3;21-26H,7-20H2,1-6H3;21-26,30H,6-20H2,1-5H3;22-26H,6-21H2,1-5H3;18-25,29H,8-17H2,1-7H3;21-25,29H,5-20H2,1-4H3;20-25,28H,6-19H2,1-5H3/t24-,25?,26-,27-,31?;23-,24?,25-,26-,30?;2*23-,24?,25-,26-,29?;25-,26-;20-,21?,22-,23-,24?,25?,28?;24-,25-;22-,24+,25+/m00000001/s1
• InChIKey: MMADWRZRMUBPBR-TWEVNGFCSA-N
• XLogP: 27.40
• TPSA: 521.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 66
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4074.04
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 165029846) is (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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)N2CCC(CCN3CCC4(CC3)CC4)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC[C@@H](C)C3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OC2CCC(N(C)C)CC2O3)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(CN2CCC4(CC2)CC4)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCCC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC4(CC3)CC4)CC2)CCN1C.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCCC2)CO3)CCN1C.

What is the InChIKey of (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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 MMADWRZRMUBPBR-TWEVNGFCSA-N. The full InChI is InChI=1S/C31H54N4O4.C30H53FN4O4.2C29H52N4O4.C29H52N4O2.C28H50N4O4.C28H50N4O2.C27H50N4O2/c1-22(2)16-26-28(36)35(15-11-32-26)27(17-23(3)4)29(37)34-14-10-31(18-24(34)5)38-20-25(21-39-31)19-33-12-8-30(6-7-30)9-13-33;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)15-25-27(34)33(14-13-30(25)6)26(16-22(3)4)28(35)32-12-9-29(17-23(32)5)36-19-24(20-37-29)18-31-10-7-8-11-31;1-21(2)15-25-27(34)33(14-10-30-25)26(16-22(3)4)28(35)32-13-9-29(17-23(32)5)36-19-24(20-37-29)18-31-11-7-6-8-12-31;1-22(2)20-25-28(35)33(19-18-30(25)5)26(21-23(3)4)27(34)32-14-7-24(8-15-32)6-13-31-16-11-29(9-10-29)12-17-31;1-18(2)14-22-26(33)32(13-11-29-22)23(15-19(3)4)27(34)31-12-10-28(17-20(31)5)35-24-9-8-21(30(6)7)16-25(24)36-28;1-21(2)19-24-26(33)32(18-12-29-24)25(20-22(3)4)27(34)31-14-6-23(7-15-31)5-13-30-16-10-28(8-9-28)11-17-30;1-20(2)17-24-26(32)31(16-11-28-24)25(18-21(3)4)27(33)30-14-9-23(10-15-30)8-13-29-12-6-7-22(5)19-29/h22-27,32H,6-21H2,1-5H3;21-26,32H,7-20H2,1-6H3;21-26H,7-20H2,1-6H3;21-26,30H,6-20H2,1-5H3;22-26H,6-21H2,1-5H3;18-25,29H,8-17H2,1-7H3;21-25,29H,5-20H2,1-4H3;20-25,28H,6-19H2,1-5H3/t24-,25?,26-,27-,31?;23-,24?,25-,26-,30?;2*23-,24?,25-,26-,29?;25-,26-;20-,21?,22-,23-,24?,25?,28?;24-,25-;22-,24+,25+/m00000001/s1.

What are the key properties of (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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 4074.04 g/mol, XLogP of 27.40, 66 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-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)-1-[(2S)-1-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-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-methyl-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)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-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 165029846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).