dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate

C20H26N2O4 — CID 15419164

IUPACdimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
SMILESCOC(=O)C12N=NC(C(=O)OC)(C3C4CCC(C4)C31)C1C3CCC(C3)C12
InChIInChI=1S/C20H26N2O4/c1-25-17(23)19-13-9-3-5-11(7-9)15(13)20(22-21-19,18(24)26-2)16-12-6-4-10(8-12)14(16)19/h9-16H,3-8H2,1-2H3
InChIKeyIZGKKMFAQYIOGF-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.61
Rot. Bonds2

About dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate

dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate (PubChem CID 15419164) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
PubChem CID15419164
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namedimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
SMILESCOC(=O)C12N=NC(C(=O)OC)(C3C4CCC(C4)C31)C1C3CCC(C3)C12
InChIInChI=1S/C20H26N2O4/c1-25-17(23)19-13-9-3-5-11(7-9)15(13)20(22-21-19,18(24)26-2)16-12-6-4-10(8-12)14(16)19/h9-16H,3-8H2,1-2H3
InChIKeyIZGKKMFAQYIOGF-UHFFFAOYSA-N
XLogP2.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate with MolForge

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Related Compounds

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CID 11076310
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CID 11876864
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CID 175669281
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CID 138991482
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate?
The IUPAC name of dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate (CID 15419164) is dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate?
The canonical SMILES for dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate is COC(=O)C12N=NC(C(=O)OC)(C3C4CCC(C4)C31)C1C3CCC(C3)C12.
What is the InChIKey of dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate?
The InChIKey is IZGKKMFAQYIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-17(23)19-13-9-3-5-11(7-9)15(13)20(22-21-19,18(24)26-2)16-12-6-4-10(8-12)14(16)19/h9-16H,3-8H2,1-2H3.
What are the key properties of dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate?
dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate is sourced from PubChem (CID 15419164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).