1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid

C15H16N2O2 — CID 54882410

IUPAC1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
SMILESCC1CCCN1c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H16N2O2/c1-10-5-4-8-17(10)14-12-7-3-2-6-11(12)9-13(16-14)15(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)
InChIKeyIFJPRKVGQGWMMQ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.92
Rot. Bonds2

About 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid

1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid (PubChem CID 54882410) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
PubChem CID54882410
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
SMILESCC1CCCN1c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H16N2O2/c1-10-5-4-8-17(10)14-12-7-3-2-6-11(12)9-13(16-14)15(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)
InChIKeyIFJPRKVGQGWMMQ-UHFFFAOYSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
CID 115560176
1-(3-aminopiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61404040
1-(4-hydroxypiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 43343423
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61421652
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
CID 43343434
1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
CID 43613541
2-chloro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline
CID 42149937
1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
CID 107070279
1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
CID 43370641
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid (CID 54882410) is 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid is CC1CCCN1c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid?
The InChIKey is IFJPRKVGQGWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-5-4-8-17(10)14-12-7-3-2-6-11(12)9-13(16-14)15(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid?
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 54882410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).