[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C39H30ClN7O5 — CID 166345300

IUPAC[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cc(-c5ccc(OC)cc5)nc5c4c(C)nn5-c4ccccc4)nnc23)cc1
InChIInChI=1S/C39H30ClN7O5/c1-4-51-29-17-13-26(14-18-29)45-37(48)30-19-12-25(40)20-33(30)46-34(42-43-39(45)46)22-52-38(49)31-21-32(24-10-15-28(50-3)16-11-24)41-36-35(31)23(2)44-47(36)27-8-6-5-7-9-27/h5-21H,4,22H2,1-3H3
InChIKeyDKOUABANNSYBAM-UHFFFAOYSA-N
MW712.17 g/mol
LogP7.16
Rot. Bonds9

About [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 166345300) has the molecular formula C39H30ClN7O5 and a molecular weight of 712.17 g/mol. Its IUPAC name is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID166345300
Molecular FormulaC39H30ClN7O5
Molecular Weight712.17 g/mol
Exact Mass711.20
IUPAC Name[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cc(-c5ccc(OC)cc5)nc5c4c(C)nn5-c4ccccc4)nnc23)cc1
InChIInChI=1S/C39H30ClN7O5/c1-4-51-29-17-13-26(14-18-29)45-37(48)30-19-12-25(40)20-33(30)46-34(42-43-39(45)46)22-52-38(49)31-21-32(24-10-15-28(50-3)16-11-24)41-36-35(31)23(2)44-47(36)27-8-6-5-7-9-27/h5-21H,4,22H2,1-3H3
InChIKeyDKOUABANNSYBAM-UHFFFAOYSA-N
XLogP7.16
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.17
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 166345300) is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cc(-c5ccc(OC)cc5)nc5c4c(C)nn5-c4ccccc4)nnc23)cc1.
What is the InChIKey of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DKOUABANNSYBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30ClN7O5/c1-4-51-29-17-13-26(14-18-29)45-37(48)30-19-12-25(40)20-33(30)46-34(42-43-39(45)46)22-52-38(49)31-21-32(24-10-15-28(50-3)16-11-24)41-36-35(31)23(2)44-47(36)27-8-6-5-7-9-27/h5-21H,4,22H2,1-3H3.
What are the key properties of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 712.17 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166345300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).