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

C25H27N5O4 — CID 135772554

IUPAC6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C25H27N5O4/c1-25(2)11-16-20(17(31)12-25)21(14-7-6-8-26-13-14)30-24(27-16)28-23(29-30)15-9-18(32-3)22(34-5)19(10-15)33-4/h6-10,13,21H,11-12H2,1-5H3,(H,27,28,29)
InChIKeyCNGFJPRTFZOCJZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.02
Rot. Bonds5

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

6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135772554) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135772554
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C25H27N5O4/c1-25(2)11-16-20(17(31)12-25)21(14-7-6-8-26-13-14)30-24(27-16)28-23(29-30)15-9-18(32-3)22(34-5)19(10-15)33-4/h6-10,13,21H,11-12H2,1-5H3,(H,27,28,29)
InChIKeyCNGFJPRTFZOCJZ-UHFFFAOYSA-N
XLogP4.02
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753778
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819221
2-(3,4-dichlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819282
2-(4-chlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135760894
2-(3-hydroxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582159
9-(3-hydroxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692911
2-(2-chlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135755885
2-(2-fluorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135823332
9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147
6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693833
2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135856222

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135772554) is 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC.
What is the InChIKey of 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CNGFJPRTFZOCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-25(2)11-16-20(17(31)12-25)21(14-7-6-8-26-13-14)30-24(27-16)28-23(29-30)15-9-18(32-3)22(34-5)19(10-15)33-4/h6-10,13,21H,11-12H2,1-5H3,(H,27,28,29).
What are the key properties of 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135772554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).