5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid

C14H14N2O2 — CID 117357640

IUPAC5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3ccncc3c2)C1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-6-13(16-8-12)10-2-1-9-3-4-15-7-11(9)5-10/h1-5,7,12-13,16H,6,8H2,(H,17,18)
InChIKeyCOXUDYRIRMNIMY-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.97
Rot. Bonds2

About 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid

5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid (PubChem CID 117357640) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid
PubChem CID117357640
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3ccncc3c2)C1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-6-13(16-8-12)10-2-1-9-3-4-15-7-11(9)5-10/h1-5,7,12-13,16H,6,8H2,(H,17,18)
InChIKeyCOXUDYRIRMNIMY-UHFFFAOYSA-N
XLogP1.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117332582
5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
CID 117357645
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pyrrolidine-3-carboxylic acid
CID 117439869
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-(4-imidazol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117396339
5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117367740
5-[2-(trifluoromethyl)-1H-indol-5-yl]pyrrolidine-3-carboxylic acid
CID 117480696
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117431127
5-(4-cyclobutylphenyl)pyrrolidine-3-carboxylic acid
CID 117365462
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid (CID 117357640) is 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc3ccncc3c2)C1.
What is the InChIKey of 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid?
The InChIKey is COXUDYRIRMNIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)12-6-13(16-8-12)10-2-1-9-3-4-15-7-11(9)5-10/h1-5,7,12-13,16H,6,8H2,(H,17,18).
What are the key properties of 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid?
5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-7-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117357640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).