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

C22H35NO2 — CID 3724232

IUPAC3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CCCC(C)(C)C4)C3CC12
InChIInChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h16-19H,1,5-14H2,2-4H3
InChIKeyMLRUBSJPPLKCGA-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.42
Rot. Bonds2

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

3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 3724232) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID3724232
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CCCC(C)(C)C4)C3CC12
InChIInChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h16-19H,1,5-14H2,2-4H3
InChIKeyMLRUBSJPPLKCGA-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 3724232) is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3OC(=O)C(CN4CCCC(C)(C)C4)C3CC12.
What is the InChIKey of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is MLRUBSJPPLKCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h16-19H,1,5-14H2,2-4H3.
What are the key properties of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 345.53 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3724232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).