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

C17H18N2O4 — CID 122115003

IUPAC(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-10-12(17(22)23)7-4-8-19(10)16(21)14-9-11-5-2-3-6-13(11)15(20)18-14/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12-/m1/s1
InChIKeyCARUWEXVWXABAV-ZYHUDNBSSA-N
MW314.34 g/mol
LogP1.85
Rot. Bonds2

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

(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122115003) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID122115003
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-10-12(17(22)23)7-4-8-19(10)16(21)14-9-11-5-2-3-6-13(11)15(20)18-14/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12-/m1/s1
InChIKeyCARUWEXVWXABAV-ZYHUDNBSSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-methyl-1-(2-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115205
3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95603596
3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 94578408
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
3-[(2R)-3-oxo-2-phenylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 97081449
(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116544
3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 71934806
5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119148
(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118034
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
(3S,4S)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949191

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid (CID 122115003) is (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is CARUWEXVWXABAV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-12(17(22)23)7-4-8-19(10)16(21)14-9-11-5-2-3-6-13(11)15(20)18-14/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122115003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).