(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one

C11H19NO — CID 11586396

IUPAC(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESC[C@@H]1CN(C)C(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H19NO/c1-7-4-5-9-8(2)6-12(3)11(13)10(7)9/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyTTXAFFLMCUJGTO-SGIHWFKDSA-N
MW181.28 g/mol
LogP1.76
Rot. Bonds

About (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one

(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (PubChem CID 11586396) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
PubChem CID11586396
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESC[C@@H]1CN(C)C(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H19NO/c1-7-4-5-9-8(2)6-12(3)11(13)10(7)9/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyTTXAFFLMCUJGTO-SGIHWFKDSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-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 (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The IUPAC name of (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (CID 11586396) is (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is C[C@@H]1CN(C)C(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The InChIKey is TTXAFFLMCUJGTO-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H19NO/c1-7-4-5-9-8(2)6-12(3)11(13)10(7)9/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
(4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7S,7aR)-2,4,7-trimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 11586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).