3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C26H30N2O3 — CID 91940259

IUPAC3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCC[C@@H]4CN(CC=Cc5ccccc5)CC[C@H]43)c21
InChIInChI=1S/C26H30N2O3/c29-23-11-4-12-24-25(23)21(18-31-24)26(30)28-15-6-10-20-17-27(16-13-22(20)28)14-5-9-19-7-2-1-3-8-19/h1-3,5,7-9,18,20,22H,4,6,10-17H2/t20-,22-/m1/s1
InChIKeyXHAAZIRQSMZZHF-IFMALSPDSA-N
MW418.54 g/mol
LogP4.44
Rot. Bonds4

About 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 91940259) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID91940259
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCC[C@@H]4CN(CC=Cc5ccccc5)CC[C@H]43)c21
InChIInChI=1S/C26H30N2O3/c29-23-11-4-12-24-25(23)21(18-31-24)26(30)28-15-6-10-20-17-27(16-13-22(20)28)14-5-9-19-7-2-1-3-8-19/h1-3,5,7-9,18,20,22H,4,6,10-17H2/t20-,22-/m1/s1
InChIKeyXHAAZIRQSMZZHF-IFMALSPDSA-N
XLogP4.44
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

1-[(4aR,8aR)-6-[(E)-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-thiophen-3-ylethanone
CID 126464611
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981598
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 129367097
N-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]acetamide
CID 172882645
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 91940259) is 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CCC[C@@H]4CN(CC=Cc5ccccc5)CC[C@H]43)c21.
What is the InChIKey of 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is XHAAZIRQSMZZHF-IFMALSPDSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-23-11-4-12-24-25(23)21(18-31-24)26(30)28-15-6-10-20-17-27(16-13-22(20)28)14-5-9-19-7-2-1-3-8-19/h1-3,5,7-9,18,20,22H,4,6,10-17H2/t20-,22-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 418.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 91940259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).