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

C28H24N6O3 — CID 122473191

IUPAC(7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cn2)(c2ccccc2)CC1
InChIInChI=1S/C28H24N6O3/c1-18-7-10-23-21(13-18)25(27(36)37)24-11-12-28(15-34(23)24,19-5-3-2-4-6-19)32-26(35)22-9-8-20(14-29-22)33-16-30-31-17-33/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,36,37)/t28-/m1/s1
InChIKeyPBCHQDFHNAVSPE-MUUNZHRXSA-N
MW492.54 g/mol
LogP3.90
Rot. Bonds5

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

(7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122473191) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122473191
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name(7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cn2)(c2ccccc2)CC1
InChIInChI=1S/C28H24N6O3/c1-18-7-10-23-21(13-18)25(27(36)37)24-11-12-28(15-34(23)24,19-5-3-2-4-6-19)32-26(35)22-9-8-20(14-29-22)33-16-30-31-17-33/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,36,37)/t28-/m1/s1
InChIKeyPBCHQDFHNAVSPE-MUUNZHRXSA-N
XLogP3.90
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122473191) is (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cn2)(c2ccccc2)CC1.
What is the InChIKey of (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is PBCHQDFHNAVSPE-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-18-7-10-23-21(13-18)25(27(36)37)24-11-12-28(15-34(23)24,19-5-3-2-4-6-19)32-26(35)22-9-8-20(14-29-22)33-16-30-31-17-33/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,36,37)/t28-/m1/s1.
What are the key properties of (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-methyl-7-phenyl-7-[[5-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122473191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).