1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone

C12H22N2O2 — CID 110138296

IUPAC1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C12H22N2O2/c1-12-6-4-8-14(11(15)9-16-2)10(12)5-3-7-13-12/h10,13H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyAXPNRFTVDNILLD-PWSUYJOCSA-N
MW226.32 g/mol
LogP0.77
Rot. Bonds2

About 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone (PubChem CID 110138296) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
PubChem CID110138296
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C12H22N2O2/c1-12-6-4-8-14(11(15)9-16-2)10(12)5-3-7-13-12/h10,13H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyAXPNRFTVDNILLD-PWSUYJOCSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110133692
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110141356
1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110140771
2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141038
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone
CID 110133599
1-methyl-2-(2-methylpiperidin-2-yl)piperidine
CID 117271246
1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
CID 110137340
1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone
CID 110130693
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 110133490
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
2-methoxy-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580438

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone (CID 110138296) is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12.
What is the InChIKey of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone?
The InChIKey is AXPNRFTVDNILLD-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12-6-4-8-14(11(15)9-16-2)10(12)5-3-7-13-12/h10,13H,3-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone?
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone has a molecular weight of 226.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110138296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).