methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

C24H22N4O4 — CID 4902488

IUPACmethyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyIOIKTVYVANCMGK-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (PubChem CID 4902488) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
PubChem CID4902488
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyIOIKTVYVANCMGK-UHFFFAOYSA-N
XLogP3.49
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The IUPAC name of methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (CID 4902488) is methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The canonical SMILES for methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The InChIKey is IOIKTVYVANCMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is sourced from PubChem (CID 4902488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).