(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine

C11H21N — CID 11041095

IUPAC(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
SMILESC[C@@H]1CC[C@@H]2[C@H]1CN(C)C[C@H]2C
InChIInChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyHGTMGCDIPYGVKA-ZNSHCXBVSA-N
MW167.30 g/mol
LogP2.23
Rot. Bonds

About (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine

(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine (PubChem CID 11041095) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine.

Molecular Properties

Compound Name(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
PubChem CID11041095
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
SMILESC[C@@H]1CC[C@@H]2[C@H]1CN(C)C[C@H]2C
InChIInChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyHGTMGCDIPYGVKA-ZNSHCXBVSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The IUPAC name of (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine (CID 11041095) is (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine.
What is the SMILES notation for (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The canonical SMILES for (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine is C[C@@H]1CC[C@@H]2[C@H]1CN(C)C[C@H]2C.
What is the InChIKey of (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The InChIKey is HGTMGCDIPYGVKA-ZNSHCXBVSA-N. The full InChI is InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
(4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine has a molecular weight of 167.30 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine is sourced from PubChem (CID 11041095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).