9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C17H19N5O3 — CID 135646068

IUPAC9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1O
InChIInChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-13(25-3)11(23)6-9/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21)
InChIKeyNQBFIEQNRJESQL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.05
Rot. Bonds2

About 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135646068) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID135646068
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1O
InChIInChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-13(25-3)11(23)6-9/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21)
InChIKeyNQBFIEQNRJESQL-UHFFFAOYSA-N
XLogP2.05
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135848779
(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135913255
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 135932733
(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 136773562
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
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-(3,4-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
2-ethylsulfanyl-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160671

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 135646068) is 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1O.
What is the InChIKey of 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is NQBFIEQNRJESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-13(25-3)11(23)6-9/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21).
What are the key properties of 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 341.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).