4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid

C17H20N2O3 — CID 122034074

IUPAC4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ccc2ccc(NC3CCC(C(=O)O)CC3)cc2c1=O
InChIInChI=1S/C17H20N2O3/c1-19-9-8-11-2-7-14(10-15(11)16(19)20)18-13-5-3-12(4-6-13)17(21)22/h2,7-10,12-13,18H,3-6H2,1H3,(H,21,22)
InChIKeyDWSCKXSXQCQODR-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.59
Rot. Bonds3

About 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid

4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122034074) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122034074
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ccc2ccc(NC3CCC(C(=O)O)CC3)cc2c1=O
InChIInChI=1S/C17H20N2O3/c1-19-9-8-11-2-7-14(10-15(11)16(19)20)18-13-5-3-12(4-6-13)17(21)22/h2,7-10,12-13,18H,3-6H2,1H3,(H,21,22)
InChIKeyDWSCKXSXQCQODR-UHFFFAOYSA-N
XLogP2.59
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(cyclopropylamino)-2-methylisoquinolin-1-one
CID 20800084
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide
CID 119053057
2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122093141
4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide
CID 136541624
7-(butylamino)-2-methylisoquinolin-1-one
CID 166187963
4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 122035055
4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122093137
4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
CID 122029853
1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
CID 167848092
4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
CID 122029485
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid (CID 122034074) is 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid is Cn1ccc2ccc(NC3CCC(C(=O)O)CC3)cc2c1=O.
What is the InChIKey of 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DWSCKXSXQCQODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-9-8-11-2-7-14(10-15(11)16(19)20)18-13-5-3-12(4-6-13)17(21)22/h2,7-10,12-13,18H,3-6H2,1H3,(H,21,22).
What are the key properties of 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid?
4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1-oxoisoquinolin-7-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).