methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate

C12H19NO2 — CID 16744998

IUPACmethyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate
SMILESCOC(=O)C1=CCCC2CCCCN2C1
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-5-4-7-11-6-2-3-8-13(11)9-10/h5,11H,2-4,6-9H2,1H3
InChIKeyCKCYDHSHMVQIJI-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds1

About methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate

methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate (PubChem CID 16744998) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate
PubChem CID16744998
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate
SMILESCOC(=O)C1=CCCC2CCCCN2C1
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-5-4-7-11-6-2-3-8-13(11)9-10/h5,11H,2-4,6-9H2,1H3
InChIKeyCKCYDHSHMVQIJI-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate?
The IUPAC name of methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate (CID 16744998) is methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate.
What is the SMILES notation for methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate?
The canonical SMILES for methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate is COC(=O)C1=CCCC2CCCCN2C1.
What is the InChIKey of methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate?
The InChIKey is CKCYDHSHMVQIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-15-12(14)10-5-4-7-11-6-2-3-8-13(11)9-10/h5,11H,2-4,6-9H2,1H3.
What are the key properties of methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate?
methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepine-7-carboxylate is sourced from PubChem (CID 16744998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).