methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate

C11H20N2O2 — CID 83848939

IUPACmethyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOC(=O)N1CCC2CCCNC2CC1
InChIInChI=1S/C11H20N2O2/c1-15-11(14)13-7-4-9-3-2-6-12-10(9)5-8-13/h9-10,12H,2-8H2,1H3
InChIKeyIPJYPIVGELRWCU-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.22
Rot. Bonds

About methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate

methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 83848939) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID83848939
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOC(=O)N1CCC2CCCNC2CC1
InChIInChI=1S/C11H20N2O2/c1-15-11(14)13-7-4-9-3-2-6-12-10(9)5-8-13/h9-10,12H,2-8H2,1H3
InChIKeyIPJYPIVGELRWCU-UHFFFAOYSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate (CID 83848939) is methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate is COC(=O)N1CCC2CCCNC2CC1.
What is the InChIKey of methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is IPJYPIVGELRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-15-11(14)13-7-4-9-3-2-6-12-10(9)5-8-13/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate?
methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 83848939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).