(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid

C21H22N2O3 — CID 135205275

IUPAC(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCc2c(cccc2-c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c24-20(19-10-5-12-23(19)21(25)26)22-13-11-18-16(14-22)8-4-9-17(18)15-6-2-1-3-7-15/h1-4,6-9,19H,5,10-14H2,(H,25,26)/t19-/m0/s1
InChIKeyAWFMDTVBFVQRDL-IBGZPJMESA-N
MW350.42 g/mol
LogP3.38
Rot. Bonds2

About (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid

(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid (PubChem CID 135205275) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid
PubChem CID135205275
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCc2c(cccc2-c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c24-20(19-10-5-12-23(19)21(25)26)22-13-11-18-16(14-22)8-4-9-17(18)15-6-2-1-3-7-15/h1-4,6-9,19H,5,10-14H2,(H,25,26)/t19-/m0/s1
InChIKeyAWFMDTVBFVQRDL-IBGZPJMESA-N
XLogP3.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid (CID 135205275) is (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCc2c(cccc2-c2ccccc2)C1.
What is the InChIKey of (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid?
The InChIKey is AWFMDTVBFVQRDL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(19-10-5-12-23(19)21(25)26)22-13-11-18-16(14-22)8-4-9-17(18)15-6-2-1-3-7-15/h1-4,6-9,19H,5,10-14H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid?
(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135205275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).