(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one

C21H21NO — CID 14617105

IUPAC(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2CC=C[C@@H]2C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C21H21NO/c1-22-15-16-9-8-14-19(16)21(20(22)23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-8,10-14,16,19H,9,15H2,1H3/t16-,19-/m0/s1
InChIKeyZUUPMEUYBSWGJQ-LPHOPBHVSA-N
MW303.41 g/mol
LogP3.64
Rot. Bonds2

About (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one

(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one (PubChem CID 14617105) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one
PubChem CID14617105
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2CC=C[C@@H]2C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C21H21NO/c1-22-15-16-9-8-14-19(16)21(20(22)23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-8,10-14,16,19H,9,15H2,1H3/t16-,19-/m0/s1
InChIKeyZUUPMEUYBSWGJQ-LPHOPBHVSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one 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,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one (CID 14617105) is (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one is CN1C[C@@H]2CC=C[C@@H]2C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one?
The InChIKey is ZUUPMEUYBSWGJQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H21NO/c1-22-15-16-9-8-14-19(16)21(20(22)23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-8,10-14,16,19H,9,15H2,1H3/t16-,19-/m0/s1.
What are the key properties of (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one?
(4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one has a molecular weight of 303.41 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2-methyl-4,4-diphenyl-1,4a,7,7a-tetrahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 14617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).