(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H20N4O3 — CID 135787561

IUPAC(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc1
InChIInChI=1S/C22H20N4O3/c1-29-17-7-5-13(6-8-17)15-10-18-20(19(28)11-15)21(14-3-2-4-16(27)9-14)26-22(25-18)23-12-24-26/h2-9,12,15,21,27H,10-11H2,1H3,(H,23,24,25)/t15-,21-/m0/s1
InChIKeyQGFWBFHXPDTXPW-BTYIYWSLSA-N
MW388.43 g/mol
LogP3.41
Rot. Bonds3

About (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135787561) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135787561
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc1
InChIInChI=1S/C22H20N4O3/c1-29-17-7-5-13(6-8-17)15-10-18-20(19(28)11-15)21(14-3-2-4-16(27)9-14)26-22(25-18)23-12-24-26/h2-9,12,15,21,27H,10-11H2,1H3,(H,23,24,25)/t15-,21-/m0/s1
InChIKeyQGFWBFHXPDTXPW-BTYIYWSLSA-N
XLogP3.41
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-(3-fluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4906850
(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
methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 136785953
(6S,9S)-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874780
9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5021586
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(6S,9S)-9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552835
9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4899853
(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
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472
(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
(6S,9S)-9-(4-methoxyphenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772305

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc1.
What is the InChIKey of (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QGFWBFHXPDTXPW-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-17-7-5-13(6-8-17)15-10-18-20(19(28)11-15)21(14-3-2-4-16(27)9-14)26-22(25-18)23-12-24-26/h2-9,12,15,21,27H,10-11H2,1H3,(H,23,24,25)/t15-,21-/m0/s1.
What are the key properties of (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 388.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135787561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).