6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid

C23H23ClN2O3 — CID 23060609

IUPAC6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)n(NC3CCCCC3)c(=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H23ClN2O3/c1-14-7-9-15(10-8-14)20-19-13-16(24)11-12-18(19)22(27)26(21(20)23(28)29)25-17-5-3-2-4-6-17/h7-13,17,25H,2-6H2,1H3,(H,28,29)
InChIKeyCZYFMRBIUCZUTK-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.20
Rot. Bonds4

About 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid

6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 23060609) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID23060609
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)n(NC3CCCCC3)c(=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H23ClN2O3/c1-14-7-9-15(10-8-14)20-19-13-16(24)11-12-18(19)22(27)26(21(20)23(28)29)25-17-5-3-2-4-6-17/h7-13,17,25H,2-6H2,1H3,(H,28,29)
InChIKeyCZYFMRBIUCZUTK-UHFFFAOYSA-N
XLogP5.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid
CID 118169853
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-cyclohexylpiperidine-3-carboxamide
CID 4874001
pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69156834
1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-cycloheptylpiperidine-3-carboxamide
CID 4874002
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
7-chloro-2-(cyclohexylamino)-4-oxo-1H-quinoline-3-carboxylic acid
CID 171358573
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
5-chloro-N-cyclooctyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497686
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
CID 69155737
5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
CID 67797689

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid (CID 23060609) is 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid is Cc1ccc(-c2c(C(=O)O)n(NC3CCCCC3)c(=O)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is CZYFMRBIUCZUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-14-7-9-15(10-8-14)20-19-13-16(24)11-12-18(19)22(27)26(21(20)23(28)29)25-17-5-3-2-4-6-17/h7-13,17,25H,2-6H2,1H3,(H,28,29).
What are the key properties of 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid?
6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 410.90 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclohexylamino)-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).