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

C15H27NO — CID 11536020

IUPAC(4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESCCCCCN1C[C@@H](C)[C@H]2CC[C@H](C)[C@H]2C1=O
InChIInChI=1S/C15H27NO/c1-4-5-6-9-16-10-12(3)13-8-7-11(2)14(13)15(16)17/h11-14H,4-10H2,1-3H3/t11-,12+,13+,14+/m0/s1
InChIKeySBRGILYEOCLLOD-REWJHTLYSA-N
MW237.39 g/mol
LogP3.32
Rot. Bonds4

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

(4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (PubChem CID 11536020) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-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-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
PubChem CID11536020
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
SMILESCCCCCN1C[C@@H](C)[C@H]2CC[C@H](C)[C@H]2C1=O
InChIInChI=1S/C15H27NO/c1-4-5-6-9-16-10-12(3)13-8-7-11(2)14(13)15(16)17/h11-14H,4-10H2,1-3H3/t11-,12+,13+,14+/m0/s1
InChIKeySBRGILYEOCLLOD-REWJHTLYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-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-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one (CID 11536020) is (4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-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-pentyl-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-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is CCCCCN1C[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-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
The InChIKey is SBRGILYEOCLLOD-REWJHTLYSA-N. The full InChI is InChI=1S/C15H27NO/c1-4-5-6-9-16-10-12(3)13-8-7-11(2)14(13)15(16)17/h11-14H,4-10H2,1-3H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one?
(4S,4aR,7S,7aR)-4,7-dimethyl-2-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.32, 4 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-pentyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 11536020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).