1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid

C15H20N2O4 — CID 114938541

IUPAC1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid
SMILESCCN1C(=O)CCCC(C(=O)O)C1c1ccc(OC)nc1
InChIInChI=1S/C15H20N2O4/c1-3-17-13(18)6-4-5-11(15(19)20)14(17)10-7-8-12(21-2)16-9-10/h7-9,11,14H,3-6H2,1-2H3,(H,19,20)
InChIKeyKIBYMZQALGJVTD-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.86
Rot. Bonds4

About 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid

1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid (PubChem CID 114938541) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid
PubChem CID114938541
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid
SMILESCCN1C(=O)CCCC(C(=O)O)C1c1ccc(OC)nc1
InChIInChI=1S/C15H20N2O4/c1-3-17-13(18)6-4-5-11(15(19)20)14(17)10-7-8-12(21-2)16-9-10/h7-9,11,14H,3-6H2,1-2H3,(H,19,20)
InChIKeyKIBYMZQALGJVTD-UHFFFAOYSA-N
XLogP1.86
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-3-pyridinyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 114938524
2-(6-methyl-3-pyridinyl)-6-oxo-1-propylpiperidine-3-carboxylic acid
CID 104823678
1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
CID 114557657
(2S,3R)-1-ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7188451
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
2-[(6-methoxy-3-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60940395
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508
trans-(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carbonyl chloride
CID 129244238
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
5-amino-3-ethyl-4-(6-methoxy-3-pyridinyl)-4H-imidazol-2-one
CID 114939050
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 115528867
2-(6-methyl-3-pyridinyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 104823672

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid (CID 114938541) is 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid is CCN1C(=O)CCCC(C(=O)O)C1c1ccc(OC)nc1.
What is the InChIKey of 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid?
The InChIKey is KIBYMZQALGJVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-17-13(18)6-4-5-11(15(19)20)14(17)10-7-8-12(21-2)16-9-10/h7-9,11,14H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid?
1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 114938541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).