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

C11H19NO — CID 10943085

IUPAC(4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
SMILESC[C@@H]1CN(C)C[C@@H]2[C@H]1CC(=O)[C@H]2C
InChIInChI=1S/C11H19NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeyQLZHMPAVGNWQMF-KATARQTJSA-N
MW181.28 g/mol
LogP1.41
Rot. Bonds

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

(4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one (PubChem CID 10943085) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name(4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
PubChem CID10943085
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
SMILESC[C@@H]1CN(C)C[C@@H]2[C@H]1CC(=O)[C@H]2C
InChIInChI=1S/C11H19NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeyQLZHMPAVGNWQMF-KATARQTJSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one?
The IUPAC name of (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one (CID 10943085) is (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one.
What is the SMILES notation for (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one?
The canonical SMILES for (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one is C[C@@H]1CN(C)C[C@@H]2[C@H]1CC(=O)[C@H]2C.
What is the InChIKey of (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one?
The InChIKey is QLZHMPAVGNWQMF-KATARQTJSA-N. The full InChI is InChI=1S/C11H19NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one?
(4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one has a molecular weight of 181.28 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one is sourced from PubChem (CID 10943085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).