9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H28N4O6 — CID 3238390

IUPAC9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C26H28N4O6/c1-32-18-11-6-8-15(23(18)35-4)22-21-16(9-7-10-17(21)31)27-26-28-25(29-30(22)26)14-12-19(33-2)24(36-5)20(13-14)34-3/h6,8,11-13,22H,7,9-10H2,1-5H3,(H,27,28,29)
InChIKeyFHXWVPYKQQEKBQ-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.01
Rot. Bonds7

About 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3238390) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3238390
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C26H28N4O6/c1-32-18-11-6-8-15(23(18)35-4)22-21-16(9-7-10-17(21)31)27-26-28-25(29-30(22)26)14-12-19(33-2)24(36-5)20(13-14)34-3/h6,8,11-13,22H,7,9-10H2,1-5H3,(H,27,28,29)
InChIKeyFHXWVPYKQQEKBQ-UHFFFAOYSA-N
XLogP4.01
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3238390) is 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC.
What is the InChIKey of 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is FHXWVPYKQQEKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-32-18-11-6-8-15(23(18)35-4)22-21-16(9-7-10-17(21)31)27-26-28-25(29-30(22)26)14-12-19(33-2)24(36-5)20(13-14)34-3/h6,8,11-13,22H,7,9-10H2,1-5H3,(H,27,28,29).
What are the key properties of 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 492.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3238390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).