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

C31H34N6O3 — CID 122600449

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccccn5)CC4)C3)cc2c1
InChIInChI=1S/C31H34N6O3/c1-40-26-10-11-27-24(17-26)18-28(33-27)31(39)36-21-25(37(30(38)22-36)19-23-7-3-2-4-8-23)20-34-13-15-35(16-14-34)29-9-5-6-12-32-29/h2-12,17-18,25,33H,13-16,19-22H2,1H3/t25-/m0/s1
InChIKeyDYAGEONSVSQOSG-VWLOTQADSA-N
MW538.65 g/mol
LogP3.25
Rot. Bonds7

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

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one (PubChem CID 122600449) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one
PubChem CID122600449
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccccn5)CC4)C3)cc2c1
InChIInChI=1S/C31H34N6O3/c1-40-26-10-11-27-24(17-26)18-28(33-27)31(39)36-21-25(37(30(38)22-36)19-23-7-3-2-4-8-23)20-34-13-15-35(16-14-34)29-9-5-6-12-32-29/h2-12,17-18,25,33H,13-16,19-22H2,1H3/t25-/m0/s1
InChIKeyDYAGEONSVSQOSG-VWLOTQADSA-N
XLogP3.25
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one (CID 122600449) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccccn5)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one?
The InChIKey is DYAGEONSVSQOSG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-40-26-10-11-27-24(17-26)18-28(33-27)31(39)36-21-25(37(30(38)22-36)19-23-7-3-2-4-8-23)20-34-13-15-35(16-14-34)29-9-5-6-12-32-29/h2-12,17-18,25,33H,13-16,19-22H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one has a molecular weight of 538.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).