9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C23H23N5O5 — CID 135731939

IUPAC9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O5/c1-31-15-6-4-12(5-7-15)13-8-16-20(17(29)9-13)21(28-23(24-16)25-26-27-28)14-10-18(32-2)22(30)19(11-14)33-3/h4-7,10-11,13,21,30H,8-9H2,1-3H3,(H,24,25,27)
InChIKeyRIJOAQUNZHKWSS-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.82
Rot. Bonds5

About 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135731939) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135731939
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O5/c1-31-15-6-4-12(5-7-15)13-8-16-20(17(29)9-13)21(28-23(24-16)25-26-27-28)14-10-18(32-2)22(30)19(11-14)33-3/h4-7,10-11,13,21,30H,8-9H2,1-3H3,(H,24,25,27)
InChIKeyRIJOAQUNZHKWSS-UHFFFAOYSA-N
XLogP2.82
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

9-(3-ethoxy-4-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731938
(6S,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865600
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865605
(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135730373
methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
CID 135731929
(6S,9S)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913629
(6R,9S)-9-(3,5-difluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783583
(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787561
(6S,9R)-2-amino-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913964
(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135731939) is 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2cc(OC)c(O)c(OC)c2)cc1.
What is the InChIKey of 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is RIJOAQUNZHKWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-31-15-6-4-12(5-7-15)13-8-16-20(17(29)9-13)21(28-23(24-16)25-26-27-28)14-10-18(32-2)22(30)19(11-14)33-3/h4-7,10-11,13,21,30H,8-9H2,1-3H3,(H,24,25,27).
What are the key properties of 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 449.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135731939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).