1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid

C16H16N2O3 — CID 120515002

IUPAC1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H16N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)13-10-17-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,14H,3-4,7-8H2,(H,20,21)
InChIKeyUYOSABWZOWOWSO-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.31
Rot. Bonds2

About 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid

1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid (PubChem CID 120515002) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
PubChem CID120515002
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H16N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)13-10-17-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,14H,3-4,7-8H2,(H,20,21)
InChIKeyUYOSABWZOWOWSO-UHFFFAOYSA-N
XLogP2.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
(2S)-1-(2-methylquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 92756294
1-(3-bromonaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355915
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120514918
1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid (CID 120515002) is 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1cncc2ccccc12.
What is the InChIKey of 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is UYOSABWZOWOWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)13-10-17-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,14H,3-4,7-8H2,(H,20,21).
What are the key properties of 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid?
1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 120515002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).