1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine

C12H21N — CID 58691712

IUPAC1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
SMILESCC(C)C1=CCC2CCCN(C)C12
InChIInChI=1S/C12H21N/c1-9(2)11-7-6-10-5-4-8-13(3)12(10)11/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyZSTVMOKGPRHKMS-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.68
Rot. Bonds1

About 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine

1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine (PubChem CID 58691712) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
PubChem CID58691712
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
SMILESCC(C)C1=CCC2CCCN(C)C12
InChIInChI=1S/C12H21N/c1-9(2)11-7-6-10-5-4-8-13(3)12(10)11/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyZSTVMOKGPRHKMS-UHFFFAOYSA-N
XLogP2.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine?
The IUPAC name of 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine (CID 58691712) is 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine is CC(C)C1=CCC2CCCN(C)C12.
What is the InChIKey of 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine?
The InChIKey is ZSTVMOKGPRHKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)11-7-6-10-5-4-8-13(3)12(10)11/h7,9-10,12H,4-6,8H2,1-3H3.
What are the key properties of 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine?
1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine has a molecular weight of 179.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine is sourced from PubChem (CID 58691712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).