6-(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 138702652

IUPAC6-(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
SMILESCC1CCCN2C(CC3CCC4CCCN4C3)CCCCC12
InChIInChI=1S/C20H36N2/c1-16-6-4-13-22-19(7-2-3-9-20(16)22)14-17-10-11-18-8-5-12-21(18)15-17/h16-20H,2-15H2,1H3
InChIKeyJUTNIZYETIGHHI-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.29
Rot. Bonds2

About 6-(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

6-(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 138702652) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 6-(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 Name6-(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 CID138702652
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name6-(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
SMILESCC1CCCN2C(CC3CCC4CCCN4C3)CCCCC12
InChIInChI=1S/C20H36N2/c1-16-6-4-13-22-19(7-2-3-9-20(16)22)14-17-10-11-18-8-5-12-21(18)15-17/h16-20H,2-15H2,1H3
InChIKeyJUTNIZYETIGHHI-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(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 6-(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 6-(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 138702652) is 6-(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 6-(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 6-(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 CC1CCCN2C(CC3CCC4CCCN4C3)CCCCC12.
What is the InChIKey of 6-(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 JUTNIZYETIGHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-16-6-4-13-22-19(7-2-3-9-20(16)22)14-17-10-11-18-8-5-12-21(18)15-17/h16-20H,2-15H2,1H3.
What are the key properties of 6-(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?
6-(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 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(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 138702652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).