1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H22N2O4 — CID 119135760

IUPAC1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1c(=O)cc(C(=O)N2C(C(=O)O)CC3CCCCC32)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-21-16-9-5-3-7-13(16)14(11-18(21)23)19(24)22-15-8-4-2-6-12(15)10-17(22)20(25)26/h3,5,7,9,11-12,15,17H,2,4,6,8,10H2,1H3,(H,25,26)
InChIKeyXJFVUQSZSMRCBR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.40
Rot. Bonds2

About 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119135760) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119135760
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1c(=O)cc(C(=O)N2C(C(=O)O)CC3CCCCC32)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-21-16-9-5-3-7-13(16)14(11-18(21)23)19(24)22-15-8-4-2-6-12(15)10-17(22)20(25)26/h3,5,7,9,11-12,15,17H,2,4,6,8,10H2,1H3,(H,25,26)
InChIKeyXJFVUQSZSMRCBR-UHFFFAOYSA-N
XLogP2.40
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919
(2R)-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370801
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118034
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
(2S,3aS,7aS)-1-(1H-indazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129415426
(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124725897
(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one
CID 96574654
N-cycloheptyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694501
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119135760) is 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1c(=O)cc(C(=O)N2C(C(=O)O)CC3CCCCC32)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XJFVUQSZSMRCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-16-9-5-3-7-13(16)14(11-18(21)23)19(24)22-15-8-4-2-6-12(15)10-17(22)20(25)26/h3,5,7,9,11-12,15,17H,2,4,6,8,10H2,1H3,(H,25,26).
What are the key properties of 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119135760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).