(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid

C18H20N2O4 — CID 97154063

IUPAC(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C18H20N2O4/c1-2-18(17(23)24)8-5-9-20(11-18)16(22)14-10-19-15(21)13-7-4-3-6-12(13)14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,19,21)(H,23,24)/t18-/m1/s1
InChIKeyKVKKMGOEGGUHSZ-GOSISDBHSA-N
MW328.37 g/mol
LogP2.25
Rot. Bonds3

About (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid

(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 97154063) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID97154063
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C18H20N2O4/c1-2-18(17(23)24)8-5-9-20(11-18)16(22)14-10-19-15(21)13-7-4-3-6-12(13)14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,19,21)(H,23,24)/t18-/m1/s1
InChIKeyKVKKMGOEGGUHSZ-GOSISDBHSA-N
XLogP2.25
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 118766556
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 104772680
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 63134142
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid (CID 97154063) is (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is KVKKMGOEGGUHSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-18(17(23)24)8-5-9-20(11-18)16(22)14-10-19-15(21)13-7-4-3-6-12(13)14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,19,21)(H,23,24)/t18-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97154063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).