(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H23N5O2 — CID 136753778

IUPAC(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C23H23N5O2/c1-23(2)11-17-19(18(29)12-23)20(15-5-4-10-24-13-15)28-22(25-17)26-21(27-28)14-6-8-16(30-3)9-7-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,26,27)/t20-/m1/s1
InChIKeyRYORSBVFANXGIB-HXUWFJFHSA-N
MW401.47 g/mol
LogP4.01
Rot. Bonds3

About (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753778) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753778
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C23H23N5O2/c1-23(2)11-17-19(18(29)12-23)20(15-5-4-10-24-13-15)28-22(25-17)26-21(27-28)14-6-8-16(30-3)9-7-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,26,27)/t20-/m1/s1
InChIKeyRYORSBVFANXGIB-HXUWFJFHSA-N
XLogP4.01
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-(4-chlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135760894
6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772554
2-(3,4-dichlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819282
2-(4-fluorophenyl)-9-(3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573877
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
2-(3-hydroxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582159
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819221
2-(2-fluorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135823332
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
9-(3-hydroxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692911
2-(3-methoxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135739987
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429

Frequently Asked Questions

What is the IUPAC name of (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136753778) is (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RYORSBVFANXGIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2)11-17-19(18(29)12-23)20(15-5-4-10-24-13-15)28-22(25-17)26-21(27-28)14-6-8-16(30-3)9-7-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,26,27)/t20-/m1/s1.
What are the key properties of (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 401.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).