methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate

C21H25N3O2 — CID 143061135

IUPACmethyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate
SMILESCC/C1=C/CCC(C(=O)OC)c2[nH]c3ccc(C#N)cc3c2CN(C)C1
InChIInChI=1S/C21H25N3O2/c1-4-14-6-5-7-16(21(25)26-3)20-18(13-24(2)12-14)17-10-15(11-22)8-9-19(17)23-20/h6,8-10,16,23H,4-5,7,12-13H2,1-3H3/b14-6-
InChIKeyBOGBZDALQMQUJJ-NSIKDUERSA-N
MW351.45 g/mol
LogP3.86
Rot. Bonds2

About methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate

methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate (PubChem CID 143061135) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate
PubChem CID143061135
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namemethyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate
SMILESCC/C1=C/CCC(C(=O)OC)c2[nH]c3ccc(C#N)cc3c2CN(C)C1
InChIInChI=1S/C21H25N3O2/c1-4-14-6-5-7-16(21(25)26-3)20-18(13-24(2)12-14)17-10-15(11-22)8-9-19(17)23-20/h6,8-10,16,23H,4-5,7,12-13H2,1-3H3/b14-6-
InChIKeyBOGBZDALQMQUJJ-NSIKDUERSA-N
XLogP3.86
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate?
The IUPAC name of methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate (CID 143061135) is methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate.
What is the SMILES notation for methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate?
The canonical SMILES for methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate is CC/C1=C/CCC(C(=O)OC)c2[nH]c3ccc(C#N)cc3c2CN(C)C1.
What is the InChIKey of methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate?
The InChIKey is BOGBZDALQMQUJJ-NSIKDUERSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-14-6-5-7-16(21(25)26-3)20-18(13-24(2)12-14)17-10-15(11-22)8-9-19(17)23-20/h6,8-10,16,23H,4-5,7,12-13H2,1-3H3/b14-6-.
What are the key properties of methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate?
methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-13-cyano-6-ethyl-8-methyl-8,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),5,11(16),12,14-pentaene-2-carboxylate is sourced from PubChem (CID 143061135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).