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

C23H23N5O4 — CID 135731932

IUPAC9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O4/c1-30-16-7-4-13(5-8-16)15-10-17-21(18(29)11-15)22(28-23(24-17)25-26-27-28)14-6-9-19(31-2)20(12-14)32-3/h4-9,12,15,22H,10-11H2,1-3H3,(H,24,25,27)
InChIKeyYXNGFCLZJLXRTD-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.11
Rot. Bonds5

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

9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135731932) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135731932
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O4/c1-30-16-7-4-13(5-8-16)15-10-17-21(18(29)11-15)22(28-23(24-17)25-26-27-28)14-6-9-19(31-2)20(12-14)32-3/h4-9,12,15,22H,10-11H2,1-3H3,(H,24,25,27)
InChIKeyYXNGFCLZJLXRTD-UHFFFAOYSA-N
XLogP3.11
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135731932) is 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2nnnn2C3c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is YXNGFCLZJLXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-30-16-7-4-13(5-8-16)15-10-17-21(18(29)11-15)22(28-23(24-17)25-26-27-28)14-6-9-19(31-2)20(12-14)32-3/h4-9,12,15,22H,10-11H2,1-3H3,(H,24,25,27).
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 433.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135731932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).