5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid

C34H27ClN6O3 — CID 122473084

About 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid

5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid (PubChem CID 122473084) has the molecular formula C34H27ClN6O3 and a molecular weight of 603.08 g/mol. Its IUPAC name is 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid
• PubChem CID: 122473084
• Molecular Formula: C34H27ClN6O3
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.18
• IUPAC Name: 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid
• SMILES: Cc1ccc2c(c1)c(-c1cncc(C(=O)O)c1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
• InChI: InChI=1S/C34H27ClN6O3/c1-21-7-10-29-27(13-21)31(22-14-23(33(43)44)17-36-16-22)30-11-12-34(18-41(29)30,24-5-3-2-4-6-24)39-32(42)26-9-8-25(15-28(26)35)40-19-37-38-20-40/h2-10,13-17,19-20H,11-12,18H2,1H3,(H,39,42)(H,43,44)/t34-/m1/s1
• InChIKey: NCDFLABXDUOEFP-UUWRZZSWSA-N
• XLogP: 6.22
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid (CID 122473084) is 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid is Cc1ccc2c(c1)c(-c1cncc(C(=O)O)c1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.

What is the InChIKey of 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid?

The InChIKey is NCDFLABXDUOEFP-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H27ClN6O3/c1-21-7-10-29-27(13-21)31(22-14-23(33(43)44)17-36-16-22)30-11-12-34(18-41(29)30,24-5-3-2-4-6-24)39-32(42)26-9-8-25(15-28(26)35)40-19-37-38-20-40/h2-10,13-17,19-20H,11-12,18H2,1H3,(H,39,42)(H,43,44)/t34-/m1/s1.

What are the key properties of 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid?

5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid has a molecular weight of 603.08 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122473084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).