1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C19H26N2O3 — CID 110138263

IUPAC1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCC[C@@]3(C)[C@H]2CCCN3C(C)=O)cc1
InChIInChI=1S/C19H26N2O3/c1-14(22)21-13-4-6-17-19(21,2)11-5-12-20(17)18(23)15-7-9-16(24-3)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyRHUOOQZWWLJPJM-MJGOQNOKSA-N
MW330.43 g/mol
LogP2.70
Rot. Bonds2

About 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110138263) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110138263
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCC[C@@]3(C)[C@H]2CCCN3C(C)=O)cc1
InChIInChI=1S/C19H26N2O3/c1-14(22)21-13-4-6-17-19(21,2)11-5-12-20(17)18(23)15-7-9-16(24-3)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyRHUOOQZWWLJPJM-MJGOQNOKSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125
1-[(4aR,8aS)-5-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140487
N-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]formamide
CID 174675557
1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140511
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133527
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
CID 110141479
1-(4-methoxybenzoyl)-2,2-dimethylpiperidin-3-one
CID 115269266
(2S)-1-[4-(4-methoxyphenoxy)benzoyl]pyrrolidine-2-carboxamide
CID 46986685
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110138263) is 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is COc1ccc(C(=O)N2CCC[C@@]3(C)[C@H]2CCCN3C(C)=O)cc1.
What is the InChIKey of 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is RHUOOQZWWLJPJM-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(22)21-13-4-6-17-19(21,2)11-5-12-20(17)18(23)15-7-9-16(24-3)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110138263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).