ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C25H19N7O3 — CID 15328024

IUPACethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2nn3c(N)c(C#N)nnc3c2c1-c1ccc(OC)cc1
InChIInChI=1S/C25H19N7O3/c1-3-35-25(33)19-18(14-9-11-16(34-2)12-10-14)20-23(28-21(19)15-7-5-4-6-8-15)31-32-22(27)17(13-26)29-30-24(20)32/h4-12H,3,27H2,1-2H3
InChIKeyBIEJHUAKWADUCP-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.65
Rot. Bonds5

About ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 15328024) has the molecular formula C25H19N7O3 and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID15328024
Molecular FormulaC25H19N7O3
Molecular Weight465.47 g/mol
Exact Mass465.15
IUPAC Nameethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2nn3c(N)c(C#N)nnc3c2c1-c1ccc(OC)cc1
InChIInChI=1S/C25H19N7O3/c1-3-35-25(33)19-18(14-9-11-16(34-2)12-10-14)20-23(28-21(19)15-7-5-4-6-8-15)31-32-22(27)17(13-26)29-30-24(20)32/h4-12H,3,27H2,1-2H3
InChIKeyBIEJHUAKWADUCP-UHFFFAOYSA-N
XLogP3.65
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate with MolForge

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Related Compounds

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CID 102584507
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
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ethyl 2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 144559581
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CID 17229086
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ethyl 4-(4-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
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4-amino-8-(3-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
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ethyl 1-ethyl-4-(5-methoxy-3-pyridinyl)-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 69185491
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 15328024) is ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2nn3c(N)c(C#N)nnc3c2c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The InChIKey is BIEJHUAKWADUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O3/c1-3-35-25(33)19-18(14-9-11-16(34-2)12-10-14)20-23(28-21(19)15-7-5-4-6-8-15)31-32-22(27)17(13-26)29-30-24(20)32/h4-12H,3,27H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-13-(4-methoxyphenyl)-11-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 15328024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).