(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C24H28N2O3 — CID 118755495

IUPAC(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)cc3)CC[C@@H]21
InChIInChI=1S/C24H28N2O3/c1-29-16-15-26-22-13-14-25(17-21(22)11-12-23(26)27)24(28)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22+/m1/s1
InChIKeyRLZHSJUEBIGXRX-YADHBBJMSA-N
MW392.50 g/mol
LogP3.45
Rot. Bonds5

About (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 118755495) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID118755495
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)cc3)CC[C@@H]21
InChIInChI=1S/C24H28N2O3/c1-29-16-15-26-22-13-14-25(17-21(22)11-12-23(26)27)24(28)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22+/m1/s1
InChIKeyRLZHSJUEBIGXRX-YADHBBJMSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(4-methylphenyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56852465
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42482578
(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)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56895605
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(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
(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124731
(5aS,9aR)-1-(2-methoxyethyl)-7-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124743
(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)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 118755495) is (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)cc3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RLZHSJUEBIGXRX-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-16-15-26-22-13-14-25(17-21(22)11-12-23(26)27)24(28)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 118755495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).