benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate

C27H22N2O3 — CID 140944098

IUPACbenzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
SMILESO=C(OCc1ccccc1)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C27H22N2O3/c30-26(29-23-10-9-22-16-28-12-11-19(22)14-23)25-15-24(25)20-7-4-8-21(13-20)27(31)32-17-18-5-2-1-3-6-18/h1-14,16,24-25H,15,17H2,(H,29,30)/t24-,25+/m0/s1
InChIKeyDMENFGZQOLSDDY-LOSJGSFVSA-N
MW422.48 g/mol
LogP5.33
Rot. Bonds6

About benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate

benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate (PubChem CID 140944098) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
PubChem CID140944098
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Namebenzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
SMILESO=C(OCc1ccccc1)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C27H22N2O3/c30-26(29-23-10-9-22-16-28-12-11-19(22)14-23)25-15-24(25)20-7-4-8-21(13-20)27(31)32-17-18-5-2-1-3-6-18/h1-14,16,24-25H,15,17H2,(H,29,30)/t24-,25+/m0/s1
InChIKeyDMENFGZQOLSDDY-LOSJGSFVSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate 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

sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 135349551
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
[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
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The IUPAC name of benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate (CID 140944098) is benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate.
What is the SMILES notation for benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The canonical SMILES for benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate is O=C(OCc1ccccc1)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The InChIKey is DMENFGZQOLSDDY-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-26(29-23-10-9-22-16-28-12-11-19(22)14-23)25-15-24(25)20-7-4-8-21(13-20)27(31)32-17-18-5-2-1-3-6-18/h1-14,16,24-25H,15,17H2,(H,29,30)/t24-,25+/m0/s1.
What are the key properties of benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate is sourced from PubChem (CID 140944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).