1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C22H22N2O2 — CID 4540574

IUPAC1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccc3cnccc3c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C22H22N2O2/c1-15-4-2-5-17(12-15)21(24-11-3-6-20(24)22(25)26)18-7-8-19-14-23-10-9-16(19)13-18/h2,4-5,7-10,12-14,20-21H,3,6,11H2,1H3,(H,25,26)
InChIKeyQDNVOPJXBJSYOT-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.18
Rot. Bonds4

About 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4540574) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4540574
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccc3cnccc3c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C22H22N2O2/c1-15-4-2-5-17(12-15)21(24-11-3-6-20(24)22(25)26)18-7-8-19-14-23-10-9-16(19)13-18/h2,4-5,7-10,12-14,20-21H,3,6,11H2,1H3,(H,25,26)
InChIKeyQDNVOPJXBJSYOT-UHFFFAOYSA-N
XLogP4.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-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

1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3945511
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4540574) is 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1cccc(C(c2ccc3cnccc3c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QDNVOPJXBJSYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-4-2-5-17(12-15)21(24-11-3-6-20(24)22(25)26)18-7-8-19-14-23-10-9-16(19)13-18/h2,4-5,7-10,12-14,20-21H,3,6,11H2,1H3,(H,25,26).
What are the key properties of 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).