9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H27BrN4O3 — CID 135825220

IUPAC9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H27BrN4O3/c1-15-6-5-7-16(8-15)13-34-24-18(27)9-17(10-21(24)33-4)23-22-19(11-26(2,3)12-20(22)32)30-25-28-14-29-31(23)25/h5-10,14,23H,11-13H2,1-4H3,(H,28,29,30)
InChIKeyXLDQJJTVEMRSQM-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.59
Rot. Bonds5

About 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135825220) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135825220
Molecular FormulaC26H27BrN4O3
Molecular Weight523.43 g/mol
Exact Mass522.13
IUPAC Name9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H27BrN4O3/c1-15-6-5-7-16(8-15)13-34-24-18(27)9-17(10-21(24)33-4)23-22-19(11-26(2,3)12-20(22)32)30-25-28-14-29-31(23)25/h5-10,14,23H,11-13H2,1-4H3,(H,28,29,30)
InChIKeyXLDQJJTVEMRSQM-UHFFFAOYSA-N
XLogP5.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4173466
9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135826245
9-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825227
butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136800252
9-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825224
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661100
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]acetamide
CID 135851136
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825197
(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1195011
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826198
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135825220) is 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XLDQJJTVEMRSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-15-6-5-7-16(8-15)13-34-24-18(27)9-17(10-21(24)33-4)23-22-19(11-26(2,3)12-20(22)32)30-25-28-14-29-31(23)25/h5-10,14,23H,11-13H2,1-4H3,(H,28,29,30).
What are the key properties of 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 523.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135825220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).