methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate

C11H19N2O2+ — CID 53260200

IUPACmethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H19N2O2/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13/h2-9H2,1H3/q+1
InChIKeyNAYSZMBULBRXIS-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.44
Rot. Bonds

About methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate

methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (PubChem CID 53260200) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
PubChem CID53260200
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H19N2O2/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13/h2-9H2,1H3/q+1
InChIKeyNAYSZMBULBRXIS-UHFFFAOYSA-N
XLogP1.44
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The IUPAC name of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate (CID 53260200) is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate.
What is the SMILES notation for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The canonical SMILES for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate is COC(=O)N1CCC[N+]2=C1CCCCC2.
What is the InChIKey of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
The InChIKey is NAYSZMBULBRXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13/h2-9H2,1H3/q+1.
What are the key properties of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate?
methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate has a molecular weight of 211.28 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate is sourced from PubChem (CID 53260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).