5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C28H38N2O2 — CID 4966192

IUPAC5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C28H38N2O2/c1-21-8-6-12-28(2)19-26-23(18-25(21)28)24(27(31)32-26)20-30-16-14-29(15-17-30)13-7-11-22-9-4-3-5-10-22/h3-5,7,9-11,23-24,26H,6,8,12-20H2,1-2H3
InChIKeyLGYGGNAAQAVTKT-UHFFFAOYSA-N
MW434.62 g/mol
LogP4.78
Rot. Bonds5

About 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4966192) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4966192
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C28H38N2O2/c1-21-8-6-12-28(2)19-26-23(18-25(21)28)24(27(31)32-26)20-30-16-14-29(15-17-30)13-7-11-22-9-4-3-5-10-22/h3-5,7,9-11,23-24,26H,6,8,12-20H2,1-2H3
InChIKeyLGYGGNAAQAVTKT-UHFFFAOYSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4965498
5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3486633
(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994156
3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3732628
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163064409
8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4839338
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 29094316
(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978606
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazine-1,4-diium-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11870810
ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
CID 5113335
5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4868625

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4966192) is 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is LGYGGNAAQAVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-21-8-6-12-28(2)19-26-23(18-25(21)28)24(27(31)32-26)20-30-16-14-29(15-17-30)13-7-11-22-9-4-3-5-10-22/h3-5,7,9-11,23-24,26H,6,8,12-20H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 434.62 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4966192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).