methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate

C16H26N2O2 — CID 175753812

IUPACmethyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate
SMILESCOC(=O)C1CCC/N=C(C2=N/CCCCCC/2)\CC1
InChIInChI=1S/C16H26N2O2/c1-20-16(19)13-7-6-12-18-15(10-9-13)14-8-4-2-3-5-11-17-14/h13H,2-12H2,1H3/b17-14+,18-15+
InChIKeyLGUUPYLLAOLAFW-CJQREAPYSA-N
MW278.40 g/mol
LogP3.20
Rot. Bonds2

About methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate

methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate (PubChem CID 175753812) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate
PubChem CID175753812
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate
SMILESCOC(=O)C1CCC/N=C(C2=N/CCCCCC/2)\CC1
InChIInChI=1S/C16H26N2O2/c1-20-16(19)13-7-6-12-18-15(10-9-13)14-8-4-2-3-5-11-17-14/h13H,2-12H2,1H3/b17-14+,18-15+
InChIKeyLGUUPYLLAOLAFW-CJQREAPYSA-N
XLogP3.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate?
The IUPAC name of methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate (CID 175753812) is methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate.
What is the SMILES notation for methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate?
The canonical SMILES for methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate is COC(=O)C1CCC/N=C(C2=N/CCCCCC/2)\CC1.
What is the InChIKey of methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate?
The InChIKey is LGUUPYLLAOLAFW-CJQREAPYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-20-16(19)13-7-6-12-18-15(10-9-13)14-8-4-2-3-5-11-17-14/h13H,2-12H2,1H3/b17-14+,18-15+.
What are the key properties of methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate?
methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2,3,4,5,6,7-hexahydroazocine-5-carboxylate is sourced from PubChem (CID 175753812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).