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

C21H36N2 — CID 130270557

IUPAC7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCC1CCC2CCCC(CC3CCC4C=CCCN4C3)CN2C1
InChIInChI=1S/C21H36N2/c1-17-8-10-21-7-4-5-18(16-23(21)14-17)13-19-9-11-20-6-2-3-12-22(20)15-19/h2,6,17-21H,3-5,7-16H2,1H3
InChIKeyKVOQQRFOIDMXCZ-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.32
Rot. Bonds2

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

7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (PubChem CID 130270557) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
PubChem CID130270557
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCC1CCC2CCCC(CC3CCC4C=CCCN4C3)CN2C1
InChIInChI=1S/C21H36N2/c1-17-8-10-21-7-4-5-18(16-23(21)14-17)13-19-9-11-20-6-2-3-12-22(20)15-19/h2,6,17-21H,3-5,7-16H2,1H3
InChIKeyKVOQQRFOIDMXCZ-UHFFFAOYSA-N
XLogP4.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-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-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The IUPAC name of 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (CID 130270557) is 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.
What is the SMILES notation for 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The canonical SMILES for 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is CC1CCC2CCCC(CC3CCC4C=CCCN4C3)CN2C1.
What is the InChIKey of 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The InChIKey is KVOQQRFOIDMXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2/c1-17-8-10-21-7-4-5-18(16-23(21)14-17)13-19-9-11-20-6-2-3-12-22(20)15-19/h2,6,17-21H,3-5,7-16H2,1H3.
What are the key properties of 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine has a molecular weight of 316.53 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,6,7,9a-hexahydro-1H-quinolizin-3-ylmethyl)-3-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is sourced from PubChem (CID 130270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).