8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C21H33NO2 — CID 4262968

IUPAC8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CCC(C)CC4)C3CC12
InChIInChI=1S/C21H33NO2/c1-14-6-9-22(10-7-14)13-17-16-11-18-15(2)5-4-8-21(18,3)12-19(16)24-20(17)23/h14,16-19H,2,4-13H2,1,3H3
InChIKeyBOMYGTQQWNDLEK-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.03
Rot. Bonds2

About 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 4262968) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID4262968
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CCC(C)CC4)C3CC12
InChIInChI=1S/C21H33NO2/c1-14-6-9-22(10-7-14)13-17-16-11-18-15(2)5-4-8-21(18,3)12-19(16)24-20(17)23/h14,16-19H,2,4-13H2,1,3H3
InChIKeyBOMYGTQQWNDLEK-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-3-(piperidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11875930
8a-methyl-5-methylidene-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4966338
8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3837067
8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3733697
(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 29145364
(3S,3aR,4aS,8aR,9aR)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11872486
(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068388
(3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876840
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
(3S,3aS,4aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163082897
(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069368
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3563695

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 4262968) is 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3OC(=O)C(CN4CCC(C)CC4)C3CC12.
What is the InChIKey of 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is BOMYGTQQWNDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14-6-9-22(10-7-14)13-17-16-11-18-15(2)5-4-8-21(18,3)12-19(16)24-20(17)23/h14,16-19H,2,4-13H2,1,3H3.
What are the key properties of 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 331.50 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4262968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).