1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid

C16H18N2O2 — CID 106766485

IUPAC1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
SMILESCC1CCCN(c2ncc(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C16H18N2O2/c1-11-5-4-8-18(10-11)15-13-7-3-2-6-12(13)14(9-17-15)16(19)20/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,19,20)
InChIKeyWYFCYLZZEMWBJQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.17
Rot. Bonds2

About 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid

1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106766485) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106766485
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
SMILESCC1CCCN(c2ncc(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C16H18N2O2/c1-11-5-4-8-18(10-11)15-13-7-3-2-6-12(13)14(9-17-15)16(19)20/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,19,20)
InChIKeyWYFCYLZZEMWBJQ-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 106765847
4-[(3R)-3-methylpiperidin-1-yl]quinazoline-7-carboxylic acid
CID 1414117
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
2-chloro-4-[(3S)-3-methylpiperidin-1-yl]quinazoline
CID 42149941
N,4-dimethyl-1-(3-methylpiperidin-1-yl)isoquinolin-5-amine
CID 82572732
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
4-(3-ethylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 61340983
methyl 2-methyl-4-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114213969
3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
CID 112577649

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid (CID 106766485) is 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid is CC1CCCN(c2ncc(C(=O)O)c3ccccc23)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is WYFCYLZZEMWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-5-4-8-18(10-11)15-13-7-3-2-6-12(13)14(9-17-15)16(19)20/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,19,20).
What are the key properties of 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid?
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).