(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid

C20H21ClN2O2 — CID 174160581

IUPAC(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(c1ccccc1)CC2
InChIInChI=1S/C20H21ClN2O2/c21-15-11-14-8-10-22(16-5-2-1-3-6-16)13-18(14)17(12-15)19-7-4-9-23(19)20(24)25/h1-3,5-6,11-12,19H,4,7-10,13H2,(H,24,25)/t19-/m0/s1
InChIKeyNYXJWEFDPUORDK-IBGZPJMESA-N
MW356.85 g/mol
LogP4.72
Rot. Bonds2

About (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid

(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid (PubChem CID 174160581) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
PubChem CID174160581
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(c1ccccc1)CC2
InChIInChI=1S/C20H21ClN2O2/c21-15-11-14-8-10-22(16-5-2-1-3-6-16)13-18(14)17(12-15)19-7-4-9-23(19)20(24)25/h1-3,5-6,11-12,19H,4,7-10,13H2,(H,24,25)/t19-/m0/s1
InChIKeyNYXJWEFDPUORDK-IBGZPJMESA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160574
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
(2S)-2-[6-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160641
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476
(2S)-2-[6-chloro-2-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160562
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 175819848
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174201541
(3S)-3-(2-acetyl-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)morpholine-4-carboxylic acid
CID 174160465
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160651
2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
CID 174237527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid (CID 174160581) is (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(c1ccccc1)CC2.
What is the InChIKey of (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is NYXJWEFDPUORDK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-15-11-14-8-10-22(16-5-2-1-3-6-16)13-18(14)17(12-15)19-7-4-9-23(19)20(24)25/h1-3,5-6,11-12,19H,4,7-10,13H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 356.85 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).