7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

C20H36N2 — CID 135255022

IUPAC7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCC1CCCN2CC(CC3CCC4CCCN4C3)CCCC12
InChIInChI=1S/C20H36N2/c1-16-5-3-12-22-15-17(6-2-8-20(16)22)13-18-9-10-19-7-4-11-21(19)14-18/h16-20H,2-15H2,1H3
InChIKeyCFKOZJUSMXFWBW-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.15
Rot. Bonds2

About 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (PubChem CID 135255022) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
PubChem CID135255022
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCC1CCCN2CC(CC3CCC4CCCN4C3)CCCC12
InChIInChI=1S/C20H36N2/c1-16-5-3-12-22-15-17(6-2-8-20(16)22)13-18-9-10-19-7-4-11-21(19)14-18/h16-20H,2-15H2,1H3
InChIKeyCFKOZJUSMXFWBW-UHFFFAOYSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The IUPAC name of 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (CID 135255022) is 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.
What is the SMILES notation for 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The canonical SMILES for 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is CC1CCCN2CC(CC3CCC4CCCN4C3)CCCC12.
What is the InChIKey of 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The InChIKey is CFKOZJUSMXFWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-16-5-3-12-22-15-17(6-2-8-20(16)22)13-18-9-10-19-7-4-11-21(19)14-18/h16-20H,2-15H2,1H3.
What are the key properties of 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine has a molecular weight of 304.52 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-ylmethyl)-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is sourced from PubChem (CID 135255022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).