(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H27N3O3 — CID 56893056

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccon1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C20H27N3O3/c24-19-7-6-16-14-22(20(25)17-10-13-26-21-17)11-9-18(16)23(19)12-8-15-4-2-1-3-5-15/h4,10,13,16,18H,1-3,5-9,11-12,14H2/t16-,18+/m0/s1
InChIKeyLFORSXYPOFZERJ-FUHWJXTLSA-N
MW357.45 g/mol
LogP3.02
Rot. Bonds4

About (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56893056) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56893056
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccon1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C20H27N3O3/c24-19-7-6-16-14-22(20(25)17-10-13-26-21-17)11-9-18(16)23(19)12-8-15-4-2-1-3-5-15/h4,10,13,16,18H,1-3,5-9,11-12,14H2/t16-,18+/m0/s1
InChIKeyLFORSXYPOFZERJ-FUHWJXTLSA-N
XLogP3.02
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902656
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133129226
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907754
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915102
(4aS,8aR)-6-(1-methylpyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70716063
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aS,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70784528
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(1,2-oxazol-3-yl)methanone
CID 68602552
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42238884

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56893056) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccon1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LFORSXYPOFZERJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-19-7-6-16-14-22(20(25)17-10-13-26-21-17)11-9-18(16)23(19)12-8-15-4-2-1-3-5-15/h4,10,13,16,18H,1-3,5-9,11-12,14H2/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 357.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56893056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).