(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H28N2O4 — CID 56912537

IUPAC(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3ccco3)CC[C@H]21
InChIInChI=1S/C19H28N2O4/c1-24-12-3-10-21-17-9-11-20(14-15(17)5-7-19(21)23)18(22)8-6-16-4-2-13-25-16/h2,4,13,15,17H,3,5-12,14H2,1H3/t15-,17+/m0/s1
InChIKeyGNRXFIDRZOZPTF-DOTOQJQBSA-N
MW348.44 g/mol
LogP2.09
Rot. Bonds7

About (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56912537) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56912537
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3ccco3)CC[C@H]21
InChIInChI=1S/C19H28N2O4/c1-24-12-3-10-21-17-9-11-20(14-15(17)5-7-19(21)23)18(22)8-6-16-4-2-13-25-16/h2,4,13,15,17H,3,5-12,14H2,1H3/t15-,17+/m0/s1
InChIKeyGNRXFIDRZOZPTF-DOTOQJQBSA-N
XLogP2.09
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56895605
(4aS,8aR)-1-(3-methoxypropyl)-6-(2-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915267
(4aS,8aR)-N-cyclohexyl-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56904063
(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634
(4aS,8aR)-1-propyl-6-(4-thiophen-2-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898397
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990
6-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 156606035
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898723
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70759091
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56912537) is (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3ccco3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GNRXFIDRZOZPTF-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-24-12-3-10-21-17-9-11-20(14-15(17)5-7-19(21)23)18(22)8-6-16-4-2-13-25-16/h2,4,13,15,17H,3,5-12,14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56912537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).