(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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Related Compounds

Atevirdine
CID 60848
Atevirdine Mesylate
CID 60847
N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
1-((5-(Methylsulfonyloxy)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454728
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 24853793
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
Piperazine, 1-((5-hydroxy-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453385
(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-((5-hydroxy-1H-indol-2-yl)carbonyl)-
CID 454723
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
CID 11700059
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776346

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).