ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate

C17H14N6O2 — CID 153126571

IUPACethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1nnn2c1Cc1c(C#N)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C17H14N6O2/c1-3-25-17(24)16-15-7-13-11(8-18)19-9-22(13)12-5-4-10(2)6-14(12)23(15)21-20-16/h4-6,9H,3,7H2,1-2H3
InChIKeyVVXKCHJNUPLJEW-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.71
Rot. Bonds2

About ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate

ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate (PubChem CID 153126571) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
PubChem CID153126571
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Nameethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1nnn2c1Cc1c(C#N)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C17H14N6O2/c1-3-25-17(24)16-15-7-13-11(8-18)19-9-22(13)12-5-4-10(2)6-14(12)23(15)21-20-16/h4-6,9H,3,7H2,1-2H3
InChIKeyVVXKCHJNUPLJEW-UHFFFAOYSA-N
XLogP1.71
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate (CID 153126571) is ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate is CCOC(=O)c1nnn2c1Cc1c(C#N)ncn1-c1ccc(C)cc1-2.
What is the InChIKey of ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate?
The InChIKey is VVXKCHJNUPLJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-3-25-17(24)16-15-7-13-11(8-18)19-9-22(13)12-5-4-10(2)6-14(12)23(15)21-20-16/h4-6,9H,3,7H2,1-2H3.
What are the key properties of ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate?
ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 153126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).