(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

C28H22Cl2N6O3 — CID 122194035

IUPAC(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnn3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H22Cl2N6O3/c1-16-7-8-22-19(11-16)24(27(38)39)23-9-10-28(14-35(22)23,17-5-3-2-4-6-17)32-26(37)25-20(29)12-18(13-21(25)30)36-15-31-33-34-36/h2-8,11-13,15H,9-10,14H2,1H3,(H,32,37)(H,38,39)/t28-/m1/s1
InChIKeyNBDSNPLEJYAVSO-MUUNZHRXSA-N
MW561.43 g/mol
LogP5.20
Rot. Bonds5

About (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid

(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 122194035) has the molecular formula C28H22Cl2N6O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID122194035
Molecular FormulaC28H22Cl2N6O3
Molecular Weight561.43 g/mol
Exact Mass560.11
IUPAC Name(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnn3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H22Cl2N6O3/c1-16-7-8-22-19(11-16)24(27(38)39)23-9-10-28(14-35(22)23,17-5-3-2-4-6-17)32-26(37)25-20(29)12-18(13-21(25)30)36-15-31-33-34-36/h2-8,11-13,15H,9-10,14H2,1H3,(H,32,37)(H,38,39)/t28-/m1/s1
InChIKeyNBDSNPLEJYAVSO-MUUNZHRXSA-N
XLogP5.20
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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]indole-10-carboxylic acid
CID 122194033
(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
CID 122193898
(7S)-7-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
CID 122194036
3-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]propanoic acid
CID 122193797
2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122193894
(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxamide
CID 122193895
2,6-dichloro-N-[(7S)-10-[(E)-hydroxyiminomethyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122193896
2-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid
CID 122193897
(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]indole-10-carboxamide
CID 122194032
US10351558, Example 188
CID 122473157
US10351558, Example 171
CID 122473159
3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid
CID 122193796

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid (CID 122194035) is (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnn3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is NBDSNPLEJYAVSO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H22Cl2N6O3/c1-16-7-8-22-19(11-16)24(27(38)39)23-9-10-28(14-35(22)23,17-5-3-2-4-6-17)32-26(37)25-20(29)12-18(13-21(25)30)36-15-31-33-34-36/h2-8,11-13,15H,9-10,14H2,1H3,(H,32,37)(H,38,39)/t28-/m1/s1.
What are the key properties of (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid?
(7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 561.43 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2,6-dichloro-4-(tetrazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 122194035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).