(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C20H24N2 — CID 67445491

IUPAC(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(C(c2ccccc2)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2/c1-3-8-16(9-4-1)20(17-10-5-2-6-11-17)22-14-18-12-7-13-21-19(18)15-22/h1-6,8-11,18-21H,7,12-15H2/t18-,19+/m0/s1
InChIKeyZDYWWRBVCCJIAY-RBUKOAKNSA-N
MW292.43 g/mol
LogP3.46
Rot. Bonds3

About (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 67445491) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID67445491
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(C(c2ccccc2)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2/c1-3-8-16(9-4-1)20(17-10-5-2-6-11-17)22-14-18-12-7-13-21-19(18)15-22/h1-6,8-11,18-21H,7,12-15H2/t18-,19+/m0/s1
InChIKeyZDYWWRBVCCJIAY-RBUKOAKNSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine 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 (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 67445491) is (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(C(c2ccccc2)N2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZDYWWRBVCCJIAY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N2/c1-3-8-16(9-4-1)20(17-10-5-2-6-11-17)22-14-18-12-7-13-21-19(18)15-22/h1-6,8-11,18-21H,7,12-15H2/t18-,19+/m0/s1.
What are the key properties of (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 292.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 67445491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).