1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

C19H26N2O2 — CID 29182960

IUPAC1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccccc2)C1
InChIInChI=1S/C19H26N2O2/c1-14(2)18(22)20-12-10-17-16(13-20)9-6-11-21(17)19(23)15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyVDTWPLOWEXTYQR-IAGOWNOFSA-N
MW314.43 g/mol
LogP2.80
Rot. Bonds2

About 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (PubChem CID 29182960) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
PubChem CID29182960
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccccc2)C1
InChIInChI=1S/C19H26N2O2/c1-14(2)18(22)20-12-10-17-16(13-20)9-6-11-21(17)19(23)15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyVDTWPLOWEXTYQR-IAGOWNOFSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 56854851
1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 126466797
1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 56856201
1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 56853904
3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
CID 21310591
N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 26338627
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 56860630
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (CID 29182960) is 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccccc2)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The InChIKey is VDTWPLOWEXTYQR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14(2)18(22)20-12-10-17-16(13-20)9-6-11-21(17)19(23)15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 29182960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).