[(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

C27H30N2O2 — CID 26343798

IUPAC[(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
SMILESO=C(c1ccc(-c2ccco2)cc1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H30N2O2/c30-27(23-12-10-22(11-13-23)26-9-5-19-31-26)29-16-4-8-24-20-28(18-15-25(24)29)17-14-21-6-2-1-3-7-21/h1-3,5-7,9-13,19,24-25H,4,8,14-18,20H2/t24-,25+/m1/s1
InChIKeyDFVDCYAFHGBOPU-RPBOFIJWSA-N
MW414.55 g/mol
LogP5.12
Rot. Bonds5

About [(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

[(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 (PubChem CID 26343798) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID26343798
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[(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
SMILESO=C(c1ccc(-c2ccco2)cc1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H30N2O2/c30-27(23-12-10-22(11-13-23)26-9-5-19-31-26)29-16-4-8-24-20-28(18-15-25(24)29)17-14-21-6-2-1-3-7-21/h1-3,5-7,9-13,19,24-25H,4,8,14-18,20H2/t24-,25+/m1/s1
InChIKeyDFVDCYAFHGBOPU-RPBOFIJWSA-N
XLogP5.12
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
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
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
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)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
furan-3-yl-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 45238952
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carbohydrazide
CID 118895801
[(4aR,8aS)-6-(furan-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-quinolin-6-ylmethanone
CID 42432948
(3-methylfuran-2-yl)-[4-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316109
(3-methylfuran-2-yl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316106

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccc(-c2ccco2)cc1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is DFVDCYAFHGBOPU-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-27(23-12-10-22(11-13-23)26-9-5-19-31-26)29-16-4-8-24-20-28(18-15-25(24)29)17-14-21-6-2-1-3-7-21/h1-3,5-7,9-13,19,24-25H,4,8,14-18,20H2/t24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 414.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 26343798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).