4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid

C21H18N2O3 — CID 155370467

IUPAC4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid
SMILESC[C@H]1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O3/c1-12-18(13-2-4-14(5-3-13)21(25)26)19(12)20(24)23-17-7-6-16-11-22-9-8-15(16)10-17/h2-12,18-19H,1H3,(H,23,24)(H,25,26)/t12-,18?,19?/m1/s1
InChIKeyKSYZAPFKNHBANZ-PIHIASKNSA-N
MW346.39 g/mol
LogP3.92
Rot. Bonds4

About 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid

4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid (PubChem CID 155370467) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid
PubChem CID155370467
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid
SMILESC[C@H]1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O3/c1-12-18(13-2-4-14(5-3-13)21(25)26)19(12)20(24)23-17-7-6-16-11-22-9-8-15(16)10-17/h2-12,18-19H,1H3,(H,23,24)(H,25,26)/t12-,18?,19?/m1/s1
InChIKeyKSYZAPFKNHBANZ-PIHIASKNSA-N
XLogP3.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]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

4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
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
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
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
trans-(1R,3R)-2-methyl-N-(4-methylisoquinolin-6-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 170036938
2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142446800
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
isoquinoline-7-carboxylic acid
CID 18468721

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid?
The IUPAC name of 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid (CID 155370467) is 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid.
What is the SMILES notation for 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid?
The canonical SMILES for 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid is C[C@H]1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid?
The InChIKey is KSYZAPFKNHBANZ-PIHIASKNSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-12-18(13-2-4-14(5-3-13)21(25)26)19(12)20(24)23-17-7-6-16-11-22-9-8-15(16)10-17/h2-12,18-19H,1H3,(H,23,24)(H,25,26)/t12-,18?,19?/m1/s1.
What are the key properties of 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid?
4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-(isoquinolin-6-ylcarbamoyl)-3-methylcyclopropyl]benzoic acid is sourced from PubChem (CID 155370467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).