(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole

C20H23NO — CID 163552779

IUPAC(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
SMILESCc1cccc2c1CO[C@@]1(C)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C20H23NO/c1-15-7-6-10-17-18(15)13-22-20(2)14-21(12-19(17)20)11-16-8-4-3-5-9-16/h3-10,19H,11-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyFKLGGIIQLVGVQS-UXHICEINSA-N
MW293.41 g/mol
LogP3.88
Rot. Bonds2

About (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole

(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole (PubChem CID 163552779) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
PubChem CID163552779
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
SMILESCc1cccc2c1CO[C@@]1(C)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C20H23NO/c1-15-7-6-10-17-18(15)13-22-20(2)14-21(12-19(17)20)11-16-8-4-3-5-9-16/h3-10,19H,11-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyFKLGGIIQLVGVQS-UXHICEINSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole 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 (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole (CID 163552779) is (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole is Cc1cccc2c1CO[C@@]1(C)CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole?
The InChIKey is FKLGGIIQLVGVQS-UXHICEINSA-N. The full InChI is InChI=1S/C20H23NO/c1-15-7-6-10-17-18(15)13-22-20(2)14-21(12-19(17)20)11-16-8-4-3-5-9-16/h3-10,19H,11-14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole?
(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole has a molecular weight of 293.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole is sourced from PubChem (CID 163552779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).