(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C214H341N27O24 — CID 164967469

IUPAC(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C)(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C)(COc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCN(C)CC3)CC2)C1=O.COc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C28H42N4O3.C27H40N4O3.C27H43N3O4.4C27H43N3O3.C24H44N4O2/c1-20(2)15-24-26(33)32(14-11-30-24)25(16-21(3)4)27(34)31-12-9-28(5,10-13-31)19-35-23-8-6-7-22(17-23)18-29;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-21(10-13-29)18-34-23-8-6-7-22(17-23)33-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-20(2)17-23-25(31)30(16-13-28-23)24(18-21(3)4)26(32)29-14-11-27(5,12-15-29)19-33-22-9-7-6-8-10-22;1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h6-8,17,20-21,24-25,30H,9-16,19H2,1-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;6-8,17,19-21,24-25,28H,9-16,18H2,1-5H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-10,20-21,23-24,28H,11-19H2,1-5H3;18-21,25H,6-17H2,1-5H3/t24-,25-;23-,24-;4*24-,25-;23-,24-;20-,21-/m00000000/s1
InChIKeyCRASAUYVSUWQON-VHOCXPGVSA-N
MW3676.25 g/mol
LogP29.67
Rot. Bonds70

About (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 164967469) has the molecular formula C214H341N27O24 and a molecular weight of 3676.25 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID164967469
Molecular FormulaC214H341N27O24
Molecular Weight3676.25 g/mol
Exact Mass3673.63
IUPAC Name(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C)(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C)(COc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCN(C)CC3)CC2)C1=O.COc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C28H42N4O3.C27H40N4O3.C27H43N3O4.4C27H43N3O3.C24H44N4O2/c1-20(2)15-24-26(33)32(14-11-30-24)25(16-21(3)4)27(34)31-12-9-28(5,10-13-31)19-35-23-8-6-7-22(17-23)18-29;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-21(10-13-29)18-34-23-8-6-7-22(17-23)33-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-20(2)17-23-25(31)30(16-13-28-23)24(18-21(3)4)26(32)29-14-11-27(5,12-15-29)19-33-22-9-7-6-8-10-22;1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h6-8,17,20-21,24-25,30H,9-16,19H2,1-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;6-8,17,19-21,24-25,28H,9-16,18H2,1-5H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-10,20-21,23-24,28H,11-19H2,1-5H3;18-21,25H,6-17H2,1-5H3/t24-,25-;23-,24-;4*24-,25-;23-,24-;20-,21-/m00000000/s1
InChIKeyCRASAUYVSUWQON-VHOCXPGVSA-N
XLogP29.67
TPSA526.43 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds70
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003676.25
LogP ≤ 529.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
CID 157360275
N-benzyl-N-methyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
CID 159216178
N-benzyl-N-methyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide;N-benzyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-pentan-3-ylacetamide;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile
CID 160244965
(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
CID 160596254
(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile
CID 160823144

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 164967469) is (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-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(C)(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C)(COc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CCN(C)CC3)CC2)C1=O.COc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is CRASAUYVSUWQON-VHOCXPGVSA-N. The full InChI is InChI=1S/C28H42N4O3.C27H40N4O3.C27H43N3O4.4C27H43N3O3.C24H44N4O2/c1-20(2)15-24-26(33)32(14-11-30-24)25(16-21(3)4)27(34)31-12-9-28(5,10-13-31)19-35-23-8-6-7-22(17-23)18-29;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-21(10-13-29)18-34-23-8-6-7-22(17-23)33-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-20(2)17-23-25(31)30(16-13-28-23)24(18-21(3)4)26(32)29-14-11-27(5,12-15-29)19-33-22-9-7-6-8-10-22;1-18(2)16-20-22(29)28(15-10-25-20)21(17-19(3)4)23(30)27-13-8-24(9-14-27)6-11-26(5)12-7-24/h6-8,17,20-21,24-25,30H,9-16,19H2,1-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;6-8,17,19-21,24-25,28H,9-16,18H2,1-5H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-10,20-21,23-24,28H,11-19H2,1-5H3;18-21,25H,6-17H2,1-5H3/t24-,25-;23-,24-;4*24-,25-;23-,24-;20-,21-/m00000000/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 3676.25 g/mol, XLogP of 29.67, 70 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 164967469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).