5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid

C17H18N2O4 — CID 122119148

IUPAC5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H18N2O4/c1-10-6-12(17(22)23)9-19(8-10)16(21)14-7-11-4-2-3-5-13(11)15(20)18-14/h2-5,7,10,12H,6,8-9H2,1H3,(H,18,20)(H,22,23)
InChIKeyGEXCXNMTQHBRLY-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.71
Rot. Bonds2

About 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid

5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122119148) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID122119148
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H18N2O4/c1-10-6-12(17(22)23)9-19(8-10)16(21)14-7-11-4-2-3-5-13(11)15(20)18-14/h2-5,7,10,12H,6,8-9H2,1H3,(H,18,20)(H,22,23)
InChIKeyGEXCXNMTQHBRLY-UHFFFAOYSA-N
XLogP1.71
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949191
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
5-methyl-1-(4-methyl-2-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119684
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
1-(4,5-dimethyl-1H-indole-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117522
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
CID 119542618
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
3-[(2R)-3-oxo-2-phenylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 97081449
3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 71934806

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid (CID 122119148) is 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GEXCXNMTQHBRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-6-12(17(22)23)9-19(8-10)16(21)14-7-11-4-2-3-5-13(11)15(20)18-14/h2-5,7,10,12H,6,8-9H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).