(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one

C30H38N4O3 — CID 122600676

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(C)C)CC4)C3)cc2c1
InChIInChI=1S/C30H38N4O3/c1-21(2)23-11-13-32(14-12-23)18-25-19-33(20-29(35)34(25)17-22-7-5-4-6-8-22)30(36)28-16-24-15-26(37-3)9-10-27(24)31-28/h4-10,15-16,21,23,25,31H,11-14,17-20H2,1-3H3/t25-/m0/s1
InChIKeyZTWIVMDLXFKCPU-VWLOTQADSA-N
MW502.66 g/mol
LogP4.40
Rot. Bonds7

About (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one (PubChem CID 122600676) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one
PubChem CID122600676
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(C)C)CC4)C3)cc2c1
InChIInChI=1S/C30H38N4O3/c1-21(2)23-11-13-32(14-12-23)18-25-19-33(20-29(35)34(25)17-22-7-5-4-6-8-22)30(36)28-16-24-15-26(37-3)9-10-27(24)31-28/h4-10,15-16,21,23,25,31H,11-14,17-20H2,1-3H3/t25-/m0/s1
InChIKeyZTWIVMDLXFKCPU-VWLOTQADSA-N
XLogP4.40
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one (CID 122600676) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(C)C)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The InChIKey is ZTWIVMDLXFKCPU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-21(2)23-11-13-32(14-12-23)18-25-19-33(20-29(35)34(25)17-22-7-5-4-6-8-22)30(36)28-16-24-15-26(37-3)9-10-27(24)31-28/h4-10,15-16,21,23,25,31H,11-14,17-20H2,1-3H3/t25-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one has a molecular weight of 502.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).