(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

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Related Compounds

[(2R)-1-benzoylpiperidin-2-yl]-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 124758497
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 155965108
(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 135204575
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527986
2-[1-(1-acetylpyrrolidine-2-carbonyl)piperidin-4-yl]-3H-isoindol-1-one
CID 134799458

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).