(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C25H30N2O5 — CID 42462827

IUPAC(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4cc(OC)ccc4OC)CC[C@@H]32)cc1
InChIInChI=1S/C25H30N2O5/c1-30-19-7-4-17(5-8-19)15-27-22-12-13-26(16-18(22)6-11-24(27)28)25(29)21-14-20(31-2)9-10-23(21)32-3/h4-5,7-10,14,18,22H,6,11-13,15-16H2,1-3H3/t18-,22+/m1/s1
InChIKeyNXNZDTBJQIJBQP-GCJKJVERSA-N
MW438.52 g/mol
LogP3.37
Rot. Bonds6

About (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42462827) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42462827
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4cc(OC)ccc4OC)CC[C@@H]32)cc1
InChIInChI=1S/C25H30N2O5/c1-30-19-7-4-17(5-8-19)15-27-22-12-13-26(16-18(22)6-11-24(27)28)25(29)21-14-20(31-2)9-10-23(21)32-3/h4-5,7-10,14,18,22H,6,11-13,15-16H2,1-3H3/t18-,22+/m1/s1
InChIKeyNXNZDTBJQIJBQP-GCJKJVERSA-N
XLogP3.37
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133110715
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26359462
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(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-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42238074
(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135013
(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940032
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42462827) is (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4cc(OC)ccc4OC)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NXNZDTBJQIJBQP-GCJKJVERSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-30-19-7-4-17(5-8-19)15-27-22-12-13-26(16-18(22)6-11-24(27)28)25(29)21-14-20(31-2)9-10-23(21)32-3/h4-5,7-10,14,18,22H,6,11-13,15-16H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 438.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42462827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).