ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate

C24H20N6O2 — CID 126497643

IUPACethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3C#N)nnn1-c1cc(C)ccc1-2
InChIInChI=1S/C24H20N6O2/c1-3-32-24(31)23-22-12-20-18(11-16-6-4-5-7-17(16)13-25)27-28-30(20)21-10-15(2)8-9-19(21)29(22)14-26-23/h4-10,14H,3,11-12H2,1-2H3
InChIKeyDWBSXUZMSDHOKC-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.30
Rot. Bonds4

About ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate

ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate (PubChem CID 126497643) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate
PubChem CID126497643
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Nameethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3C#N)nnn1-c1cc(C)ccc1-2
InChIInChI=1S/C24H20N6O2/c1-3-32-24(31)23-22-12-20-18(11-16-6-4-5-7-17(16)13-25)27-28-30(20)21-10-15(2)8-9-19(21)29(22)14-26-23/h4-10,14H,3,11-12H2,1-2H3
InChIKeyDWBSXUZMSDHOKC-UHFFFAOYSA-N
XLogP3.30
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate?
The IUPAC name of ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate (CID 126497643) is ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate is CCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3C#N)nnn1-c1cc(C)ccc1-2.
What is the InChIKey of ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate?
The InChIKey is DWBSXUZMSDHOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-3-32-24(31)23-22-12-20-18(11-16-6-4-5-7-17(16)13-25)27-28-30(20)21-10-15(2)8-9-19(21)29(22)14-26-23/h4-10,14H,3,11-12H2,1-2H3.
What are the key properties of ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate?
ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyanophenyl)methyl]-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-9-carboxylate is sourced from PubChem (CID 126497643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).