1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid

C21H19ClN2O2 — CID 3945511

IUPAC1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C21H19ClN2O2/c22-18-4-1-3-15(12-18)20(24-10-2-5-19(24)21(25)26)16-6-7-17-13-23-9-8-14(17)11-16/h1,3-4,6-9,11-13,19-20H,2,5,10H2,(H,25,26)
InChIKeyCGXZPNAFPSYTRI-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.53
Rot. Bonds4

About 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3945511) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3945511
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C21H19ClN2O2/c22-18-4-1-3-15(12-18)20(24-10-2-5-19(24)21(25)26)16-6-7-17-13-23-9-8-14(17)11-16/h1,3-4,6-9,11-13,19-20H,2,5,10H2,(H,25,26)
InChIKeyCGXZPNAFPSYTRI-UHFFFAOYSA-N
XLogP4.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4540574
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
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-chlorophenyl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3468242
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744
1-[(3-chlorophenyl)-(5-ethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3349109
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3945511) is 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc2cnccc2c1.
What is the InChIKey of 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGXZPNAFPSYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-18-4-1-3-15(12-18)20(24-10-2-5-19(24)21(25)26)16-6-7-17-13-23-9-8-14(17)11-16/h1,3-4,6-9,11-13,19-20H,2,5,10H2,(H,25,26).
What are the key properties of 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3945511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).