methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

C20H22N4O6 — CID 3235610

IUPACmethyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H22N4O6/c1-27-13-9-8-10(16(28-2)17(13)29-3)15-14-11(6-5-7-12(14)25)21-20-22-18(19(26)30-4)23-24(15)20/h8-9,15H,5-7H2,1-4H3,(H,21,22,23)
InChIKeyYKOVKSMBUPWZQV-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.11
Rot. Bonds5

About methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (PubChem CID 3235610) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
PubChem CID3235610
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namemethyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H22N4O6/c1-27-13-9-8-10(16(28-2)17(13)29-3)15-14-11(6-5-7-12(14)25)21-20-22-18(19(26)30-4)23-24(15)20/h8-9,15H,5-7H2,1-4H3,(H,21,22,23)
InChIKeyYKOVKSMBUPWZQV-UHFFFAOYSA-N
XLogP2.11
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate with MolForge

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Related Compounds

methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3572320
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685889
(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803124
(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761690
methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981319
9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658852
9-(2,3-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768814
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The IUPAC name of methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (CID 3235610) is methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The canonical SMILES for methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2.
What is the InChIKey of methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The InChIKey is YKOVKSMBUPWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-27-13-9-8-10(16(28-2)17(13)29-3)15-14-11(6-5-7-12(14)25)21-20-22-18(19(26)30-4)23-24(15)20/h8-9,15H,5-7H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is sourced from PubChem (CID 3235610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).