4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid

C20H16N2O3 — CID 135349582

IUPAC4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H16N2O3/c23-19(22-16-6-5-15-11-21-8-7-14(15)9-16)18-10-17(18)12-1-3-13(4-2-12)20(24)25/h1-9,11,17-18H,10H2,(H,22,23)(H,24,25)
InChIKeyFMFAWKVGGKEHKP-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.68
Rot. Bonds4

About 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid

4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid (PubChem CID 135349582) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
PubChem CID135349582
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H16N2O3/c23-19(22-16-6-5-15-11-21-8-7-14(15)9-16)18-10-17(18)12-1-3-13(4-2-12)20(24)25/h1-9,11,17-18H,10H2,(H,22,23)(H,24,25)
InChIKeyFMFAWKVGGKEHKP-UHFFFAOYSA-N
XLogP3.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic 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

N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid
CID 155370467
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939

Frequently Asked Questions

What is the IUPAC name of 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?
The IUPAC name of 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid (CID 135349582) is 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid is O=C(O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?
The InChIKey is FMFAWKVGGKEHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19(22-16-6-5-15-11-21-8-7-14(15)9-16)18-10-17(18)12-1-3-13(4-2-12)20(24)25/h1-9,11,17-18H,10H2,(H,22,23)(H,24,25).
What are the key properties of 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid is sourced from PubChem (CID 135349582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).