1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone

C26H32N2O3 — CID 42482748

IUPAC1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CN(CCc4ccccc4)CC[C@@H]32)cc1
InChIInChI=1S/C26H32N2O3/c1-20(29)22-9-11-24(12-10-22)31-19-26(30)28-15-5-8-23-18-27(17-14-25(23)28)16-13-21-6-3-2-4-7-21/h2-4,6-7,9-12,23,25H,5,8,13-19H2,1H3/t23-,25+/m1/s1
InChIKeyHABVNGWJOWCDQF-NOZRDPDXSA-N
MW420.55 g/mol
LogP3.82
Rot. Bonds7

About 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone

1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone (PubChem CID 42482748) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
PubChem CID42482748
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CN(CCc4ccccc4)CC[C@@H]32)cc1
InChIInChI=1S/C26H32N2O3/c1-20(29)22-9-11-24(12-10-22)31-19-26(30)28-15-5-8-23-18-27(17-14-25(23)28)16-13-21-6-3-2-4-7-21/h2-4,6-7,9-12,23,25H,5,8,13-19H2,1H3/t23-,25+/m1/s1
InChIKeyHABVNGWJOWCDQF-NOZRDPDXSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone with MolForge

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Related Compounds

2-(4-acetylphenoxy)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
CID 56715324
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 26326382
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[4-(furan-2-yl)phenyl]methanone
CID 26343798
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
4-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45196763
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
2-[(3S)-1-[2-(4-acetylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654453

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone?
The IUPAC name of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone (CID 42482748) is 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone is CC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CN(CCc4ccccc4)CC[C@@H]32)cc1.
What is the InChIKey of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone?
The InChIKey is HABVNGWJOWCDQF-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-20(29)22-9-11-24(12-10-22)31-19-26(30)28-15-5-8-23-18-27(17-14-25(23)28)16-13-21-6-3-2-4-7-21/h2-4,6-7,9-12,23,25H,5,8,13-19H2,1H3/t23-,25+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone?
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone has a molecular weight of 420.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone is sourced from PubChem (CID 42482748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).