5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C22H36N2O2 — CID 4868625

IUPAC5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCN1CCCCC1
InChIInChI=1S/C22H36N2O2/c1-16-7-6-8-22(2)14-20-17(13-19(16)22)18(21(25)26-20)15-23-9-12-24-10-4-3-5-11-24/h17-18,20,23H,3-15H2,1-2H3
InChIKeyIDPICSKEBYOCDX-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.52
Rot. Bonds5

About 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4868625) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4868625
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCN1CCCCC1
InChIInChI=1S/C22H36N2O2/c1-16-7-6-8-22(2)14-20-17(13-19(16)22)18(21(25)26-20)15-23-9-12-24-10-4-3-5-11-24/h17-18,20,23H,3-15H2,1-2H3
InChIKeyIDPICSKEBYOCDX-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
CID 4965888
5,8a-dimethyl-3-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11862356
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
(3S,3aR,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920890
(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
(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
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
(3R,3aS,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078064
[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
CID 7078320
(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162865322
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876698

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 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) is 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)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-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCN1CCCCC1.
What is the InChIKey of 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is IDPICSKEBYOCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-16-7-6-8-22(2)14-20-17(13-19(16)22)18(21(25)26-20)15-23-9-12-24-10-4-3-5-11-24/h17-18,20,23H,3-15H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 360.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4868625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).