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

C24H34N2O3 — CID 42238074

IUPAC(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)C4CCCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C24H34N2O3/c1-29-21-10-7-18(8-11-21)13-16-26-22-14-15-25(17-20(22)9-12-23(26)27)24(28)19-5-3-2-4-6-19/h7-8,10-11,19-20,22H,2-6,9,12-17H2,1H3/t20-,22+/m1/s1
InChIKeyBXKPAGJNEMGCIT-IRLDBZIGSA-N
MW398.55 g/mol
LogP3.66
Rot. Bonds5

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

(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42238074) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42238074
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)C4CCCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C24H34N2O3/c1-29-21-10-7-18(8-11-21)13-16-26-22-14-15-25(17-20(22)9-12-23(26)27)24(28)19-5-3-2-4-6-19/h7-8,10-11,19-20,22H,2-6,9,12-17H2,1H3/t20-,22+/m1/s1
InChIKeyBXKPAGJNEMGCIT-IRLDBZIGSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42406349
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
(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-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(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
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(4aS,8aR)-N-cyclohexyl-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56904063
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42238074) is (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)C4CCCCC4)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BXKPAGJNEMGCIT-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-21-10-7-18(8-11-21)13-16-26-22-14-15-25(17-20(22)9-12-23(26)27)24(28)19-5-3-2-4-6-19/h7-8,10-11,19-20,22H,2-6,9,12-17H2,1H3/t20-,22+/m1/s1.
What are the key properties of (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 398.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(cyclohexanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42238074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).