(3R,3aS,5aS,9bS)-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 6353496

IUPAC(3R,3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@@H]3CC[C@@]2(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/t15-,16-,19-,22-/m0/s1
InChIKeyYVEXKOLTDDJUNU-ZLFOXAAKSA-N
MW357.49 g/mol
LogP3.52
Rot. Bonds2

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

(3R,3aS,5aS,9bS)-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 6353496) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3R,3aS,5aS,9bS)-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 Name(3R,3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID6353496
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3R,3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@@H]3CC[C@@]2(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/t15-,16-,19-,22-/m0/s1
InChIKeyYVEXKOLTDDJUNU-ZLFOXAAKSA-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 (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 6353496) is (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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=C2[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3R,3aS,5aS,9bS)-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-ZLFOXAAKSA-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/t15-,16-,19-,22-/m0/s1.
What are the key properties of (3R,3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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 6353496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).