(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H27N5O3 — CID 122600814

IUPAC(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cnc5ccccn45)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N5O3/c1-37-24-10-11-25-21(14-24)15-26(31-25)29(36)32-17-22(13-20-7-3-2-4-8-20)34(28(35)19-32)18-23-16-30-27-9-5-6-12-33(23)27/h2-12,14-16,22,31H,13,17-19H2,1H3/t22-/m0/s1
InChIKeyKITGLVCLWAWJCQ-QFIPXVFZSA-N
MW493.57 g/mol
LogP3.92
Rot. Bonds6

About (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600814) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600814
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cnc5ccccn45)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N5O3/c1-37-24-10-11-25-21(14-24)15-26(31-25)29(36)32-17-22(13-20-7-3-2-4-8-20)34(28(35)19-32)18-23-16-30-27-9-5-6-12-33(23)27/h2-12,14-16,22,31H,13,17-19H2,1H3/t22-/m0/s1
InChIKeyKITGLVCLWAWJCQ-QFIPXVFZSA-N
XLogP3.92
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600814) is (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cnc5ccccn45)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is KITGLVCLWAWJCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-37-24-10-11-25-21(14-24)15-26(31-25)29(36)32-17-22(13-20-7-3-2-4-8-20)34(28(35)19-32)18-23-16-30-27-9-5-6-12-33(23)27/h2-12,14-16,22,31H,13,17-19H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 493.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).