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

C13H23NO — CID 58725660

IUPAC(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESCCCN1C[C@@H](C)[C@H]2CC[C@H](C)[C@H]2C1=O
InChIInChI=1S/C13H23NO/c1-4-7-14-8-10(3)11-6-5-9(2)12(11)13(14)15/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyJSUDJEYGUWDBQR-IRCOFANPSA-N
MW209.33 g/mol
LogP2.54
Rot. Bonds2

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

(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (PubChem CID 58725660) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
PubChem CID58725660
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESCCCN1C[C@@H](C)[C@H]2CC[C@H](C)[C@H]2C1=O
InChIInChI=1S/C13H23NO/c1-4-7-14-8-10(3)11-6-5-9(2)12(11)13(14)15/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyJSUDJEYGUWDBQR-IRCOFANPSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The IUPAC name of (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (CID 58725660) is (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is CCCN1C[C@@H](C)[C@H]2CC[C@H](C)[C@H]2C1=O.
What is the InChIKey of (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The InChIKey is JSUDJEYGUWDBQR-IRCOFANPSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-7-14-8-10(3)11-6-5-9(2)12(11)13(14)15/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 58725660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).