(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H27N3O4 — CID 56911310

IUPAC(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1noc(C)c1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C18H27N3O4/c1-3-14-17(12(2)25-19-14)18(24)20-9-7-15-13(11-20)5-6-16(23)21(15)8-4-10-22/h13,15,22H,3-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRAHPNQZQGXDHCY-DZGCQCFKSA-N
MW349.43 g/mol
LogP1.38
Rot. Bonds5

About (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56911310) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56911310
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1noc(C)c1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C18H27N3O4/c1-3-14-17(12(2)25-19-14)18(24)20-9-7-15-13(11-20)5-6-16(23)21(15)8-4-10-22/h13,15,22H,3-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRAHPNQZQGXDHCY-DZGCQCFKSA-N
XLogP1.38
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775260
(4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903159
(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916742
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416021
(4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913416
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 75513671
(4aS,8aR)-1-(4-hydroxybutyl)-6-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916408
(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911999
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633386
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907132
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105123

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56911310) is (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1noc(C)c1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1.
What is the InChIKey of (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RAHPNQZQGXDHCY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-14-17(12(2)25-19-14)18(24)20-9-7-15-13(11-20)5-6-16(23)21(15)8-4-10-22/h13,15,22H,3-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 349.43 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56911310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).