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

C23H22N4O4 — CID 135552899

IUPAC(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C23H22N4O4/c1-30-19-9-5-7-15(22(19)31-2)21-20-16(26-23-24-12-25-27(21)23)10-13(11-18(20)29)14-6-3-4-8-17(14)28/h3-9,12-13,21,28H,10-11H2,1-2H3,(H,24,25,26)/t13-,21-/m1/s1
InChIKeyPHNLTTCCAQQLNK-LRTDBIEQSA-N
MW418.45 g/mol
LogP3.42
Rot. Bonds4

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

(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135552899) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135552899
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C23H22N4O4/c1-30-19-9-5-7-15(22(19)31-2)21-20-16(26-23-24-12-25-27(21)23)10-13(11-18(20)29)14-6-3-4-8-17(14)28/h3-9,12-13,21,28H,10-11H2,1-2H3,(H,24,25,26)/t13-,21-/m1/s1
InChIKeyPHNLTTCCAQQLNK-LRTDBIEQSA-N
XLogP3.42
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136698898
(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,9R)-9-(4-hydroxy-3-methoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590945
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913435
(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754912
(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676481
(6S,9R)-6-(4-fluorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554658
(6S,9R)-6-(2-hydroxyphenyl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676454
9-(2-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859572
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135552899) is (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC.
What is the InChIKey of (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PHNLTTCCAQQLNK-LRTDBIEQSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-30-19-9-5-7-15(22(19)31-2)21-20-16(26-23-24-12-25-27(21)23)10-13(11-18(20)29)14-6-3-4-8-17(14)28/h3-9,12-13,21,28H,10-11H2,1-2H3,(H,24,25,26)/t13-,21-/m1/s1.
What are the key properties of (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135552899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).