(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one

C31H29N5O3 — CID 122600584

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(-n5cccn5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H29N5O3/c1-39-27-11-12-28-24(17-27)18-29(33-28)31(38)34-20-26(15-22-7-3-2-4-8-22)35(30(37)21-34)19-23-9-5-10-25(16-23)36-14-6-13-32-36/h2-14,16-18,26,33H,15,19-21H2,1H3/t26-/m0/s1
InChIKeyZIWUOCDNSJRJFY-SANMLTNESA-N
MW519.61 g/mol
LogP4.46
Rot. Bonds7

About (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one (PubChem CID 122600584) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one
PubChem CID122600584
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(-n5cccn5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H29N5O3/c1-39-27-11-12-28-24(17-27)18-29(33-28)31(38)34-20-26(15-22-7-3-2-4-8-22)35(30(37)21-34)19-23-9-5-10-25(16-23)36-14-6-13-32-36/h2-14,16-18,26,33H,15,19-21H2,1H3/t26-/m0/s1
InChIKeyZIWUOCDNSJRJFY-SANMLTNESA-N
XLogP4.46
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one (CID 122600584) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(-n5cccn5)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZIWUOCDNSJRJFY-SANMLTNESA-N. The full InChI is InChI=1S/C31H29N5O3/c1-39-27-11-12-28-24(17-27)18-29(33-28)31(38)34-20-26(15-22-7-3-2-4-8-22)35(30(37)21-34)19-23-9-5-10-25(16-23)36-14-6-13-32-36/h2-14,16-18,26,33H,15,19-21H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one has a molecular weight of 519.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).