1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid

C16H18N2O2 — CID 107070279

IUPAC1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2nccc3ccccc23)C1C(=O)O
InChIInChI=1S/C16H18N2O2/c1-11-5-4-10-18(14(11)16(19)20)15-13-7-3-2-6-12(13)8-9-17-15/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,19,20)
InChIKeyRGPRSESLSJKYHN-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.92
Rot. Bonds2

About 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid

1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070279) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
PubChem CID107070279
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2nccc3ccccc23)C1C(=O)O
InChIInChI=1S/C16H18N2O2/c1-11-5-4-10-18(14(11)16(19)20)15-13-7-3-2-6-12(13)8-9-17-15/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,19,20)
InChIKeyRGPRSESLSJKYHN-UHFFFAOYSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-2-carboxylic acid
CID 107070379
1-(4-ethyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070362
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
3-methyl-1-pyrido[2,3-b]pyrazin-6-ylpiperidine-2-carboxylic acid
CID 107070403
3-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 107070440
1-(4-tert-butyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070229
1-(7-methylisoquinolin-1-yl)pyrrolidine-2-carboxylic acid
CID 82570875
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070377

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid (CID 107070279) is 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid is CC1CCCN(c2nccc3ccccc23)C1C(=O)O.
What is the InChIKey of 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid?
The InChIKey is RGPRSESLSJKYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-5-4-10-18(14(11)16(19)20)15-13-7-3-2-6-12(13)8-9-17-15/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,19,20).
What are the key properties of 1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid?
1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid has a molecular weight of 270.33 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-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).