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

C26H24N6O3 — CID 135914281

IUPAC(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C26H24N6O3/c1-34-21-8-7-14(13-22(21)35-2)15-11-19-23(20(33)12-15)24(32-26(29-19)30-25(27)31-32)17-9-10-28-18-6-4-3-5-16(17)18/h3-10,13,15,24H,11-12H2,1-2H3,(H3,27,29,30,31)/t15-,24+/m1/s1
InChIKeyWAIARDIUGLWXIX-MYYSRTQBSA-N
MW468.52 g/mol
LogP3.84
Rot. Bonds4

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

(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135914281) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135914281
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccnc3ccccc23)cc1OC
InChIInChI=1S/C26H24N6O3/c1-34-21-8-7-14(13-22(21)35-2)15-11-19-23(20(33)12-15)24(32-26(29-19)30-25(27)31-32)17-9-10-28-18-6-4-3-5-16(17)18/h3-10,13,15,24H,11-12H2,1-2H3,(H3,27,29,30,31)/t15-,24+/m1/s1
InChIKeyWAIARDIUGLWXIX-MYYSRTQBSA-N
XLogP3.84
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(6R,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914279
2-amino-9-(2,3-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135906270
(6S,9R)-2-amino-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913964
2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646334
(6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914012
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913983
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913911
(6R,9R)-2-amino-9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913341
(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913924
(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914208
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913941
(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913942

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135914281) is (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-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)Nc2nc(N)nn2[C@H]3c2ccnc3ccccc23)cc1OC.
What is the InChIKey of (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WAIARDIUGLWXIX-MYYSRTQBSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-34-21-8-7-14(13-22(21)35-2)15-11-19-23(20(33)12-15)24(32-26(29-19)30-25(27)31-32)17-9-10-28-18-6-4-3-5-16(17)18/h3-10,13,15,24H,11-12H2,1-2H3,(H3,27,29,30,31)/t15-,24+/m1/s1.
What are the key properties of (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 468.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135914281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).