(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C21H24ClN3O2 — CID 174160574

IUPAC(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-8-17(9-14(2)23-13)24-7-5-15-10-16(22)11-18(19(15)12-24)20-4-3-6-25(20)21(26)27/h8-11,20H,3-7,12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeySKFBVEMRBXBSLV-FQEVSTJZSA-N
MW385.90 g/mol
LogP4.73
Rot. Bonds2

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

(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160574) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160574
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-8-17(9-14(2)23-13)24-7-5-15-10-16(22)11-18(19(15)12-24)20-4-3-6-25(20)21(26)27/h8-11,20H,3-7,12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeySKFBVEMRBXBSLV-FQEVSTJZSA-N
XLogP4.73
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]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

Related Compounds

(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174160581
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 175819848
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-(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
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
2-[2-(6-methylpyrimidine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174205731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160574) is (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is Cc1cc(N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1.
What is the InChIKey of (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is SKFBVEMRBXBSLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13-8-17(9-14(2)23-13)24-7-5-15-10-16(22)11-18(19(15)12-24)20-4-3-6-25(20)21(26)27/h8-11,20H,3-7,12H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 385.90 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).