4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid

C13H22N2O3 — CID 81196833

IUPAC4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
SMILESCN1CCCC2CN(C(=O)CCC(=O)O)CCC21
InChIInChI=1S/C13H22N2O3/c1-14-7-2-3-10-9-15(8-6-11(10)14)12(16)4-5-13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyWRPJSYYLSWEHHU-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.79
Rot. Bonds3

About 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid

4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid (PubChem CID 81196833) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
PubChem CID81196833
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
SMILESCN1CCCC2CN(C(=O)CCC(=O)O)CCC21
InChIInChI=1S/C13H22N2O3/c1-14-7-2-3-10-9-15(8-6-11(10)14)12(16)4-5-13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyWRPJSYYLSWEHHU-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
5-amino-4-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-1-one
CID 82689255
2-methoxy-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81205521
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-propan-2-yloxyethanone
CID 112700457
6-amino-4-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexan-1-one
CID 81199611
4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]pentanoic acid
CID 81199689
6-amino-4,4-dimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexan-1-one
CID 81199855
2-(cyclopropylmethylamino)-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81200466
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide
CID 81200219

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid (CID 81196833) is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid is CN1CCCC2CN(C(=O)CCC(=O)O)CCC21.
What is the InChIKey of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid?
The InChIKey is WRPJSYYLSWEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14-7-2-3-10-9-15(8-6-11(10)14)12(16)4-5-13(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid?
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 81196833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).