(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H26N4O5 — CID 136712370

IUPAC(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1OC
InChIInChI=1S/C26H26N4O5/c1-26(2)11-16-22(17(31)12-26)23(14-5-8-19-21(9-14)35-13-34-19)30-25(27-16)28-24(29-30)15-6-7-18(32-3)20(10-15)33-4/h5-10,23H,11-13H2,1-4H3,(H,27,28,29)/t23-/m0/s1
InChIKeyIWSNOMUYHLQJNH-QHCPKHFHSA-N
MW474.52 g/mol
LogP4.35
Rot. Bonds4

About (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136712370) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136712370
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1OC
InChIInChI=1S/C26H26N4O5/c1-26(2)11-16-22(17(31)12-26)23(14-5-8-19-21(9-14)35-13-34-19)30-25(27-16)28-24(29-30)15-6-7-18(32-3)20(10-15)33-4/h5-10,23H,11-13H2,1-4H3,(H,27,28,29)/t23-/m0/s1
InChIKeyIWSNOMUYHLQJNH-QHCPKHFHSA-N
XLogP4.35
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147
9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135749420
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-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135848779
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798878
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
(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-(3,4-dimethylphenyl)-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765738

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136712370) is (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1OC.
What is the InChIKey of (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IWSNOMUYHLQJNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-26(2)11-16-22(17(31)12-26)23(14-5-8-19-21(9-14)35-13-34-19)30-25(27-16)28-24(29-30)15-6-7-18(32-3)20(10-15)33-4/h5-10,23H,11-13H2,1-4H3,(H,27,28,29)/t23-/m0/s1.
What are the key properties of (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 474.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136712370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).