3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C22H31NO3 — CID 580956

IUPAC3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCCC(C)(C)C4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3
InChIKeyYVEXKOLTDDJUNU-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.52
Rot. Bonds2

About 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 580956) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID580956
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCCC(C)(C)C4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3
InChIKeyYVEXKOLTDDJUNU-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 580956) is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2C3OC(=O)C(CN4CCCC(C)(C)C4)C3CCC2(C)C=CC1=O.
What is the InChIKey of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is YVEXKOLTDDJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3.
What are the key properties of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 357.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 580956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).