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

C27H24N4O2 — CID 135718872

IUPAC9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc4ccccc34)nn1C2c1cccc(O)c1
InChIInChI=1S/C27H24N4O2/c1-27(2)14-21-23(22(33)15-27)24(17-9-5-10-18(32)13-17)31-26(28-21)29-25(30-31)20-12-6-8-16-7-3-4-11-19(16)20/h3-13,24,32H,14-15H2,1-2H3,(H,28,29,30)
InChIKeyHNXYHHWNPBYPEZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.46
Rot. Bonds2

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

9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135718872) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135718872
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc4ccccc34)nn1C2c1cccc(O)c1
InChIInChI=1S/C27H24N4O2/c1-27(2)14-21-23(22(33)15-27)24(17-9-5-10-18(32)13-17)31-26(28-21)29-25(30-31)20-12-6-8-16-7-3-4-11-19(16)20/h3-13,24,32H,14-15H2,1-2H3,(H,28,29,30)
InChIKeyHNXYHHWNPBYPEZ-UHFFFAOYSA-N
XLogP5.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135779378
6,6-dimethyl-2-(2-methylphenyl)-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670413
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
9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135839029
2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704187
9-(4-fluorophenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581122
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135699921
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
2-(3-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685947
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-(2,3-dimethoxyphenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592086

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135718872) is 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc4ccccc34)nn1C2c1cccc(O)c1.
What is the InChIKey of 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HNXYHHWNPBYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-27(2)14-21-23(22(33)15-27)24(17-9-5-10-18(32)13-17)31-26(28-21)29-25(30-31)20-12-6-8-16-7-3-4-11-19(16)20/h3-13,24,32H,14-15H2,1-2H3,(H,28,29,30).
What are the key properties of 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.52 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).