(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

C25H27N5O4 — CID 135913942

IUPAC(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
SMILESCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1
InChIInChI=1S/C25H27N5O4/c1-4-34-17-8-5-14(6-9-17)23-22-18(27-25-28-24(26)29-30(23)25)11-16(12-19(22)31)15-7-10-20(32-2)21(13-15)33-3/h5-10,13,16,23H,4,11-12H2,1-3H3,(H3,26,27,28,29)/t16-,23+/m0/s1
InChIKeyDZANNHDMSMNZPV-QMHKHESXSA-N
MW461.52 g/mol
LogP3.69
Rot. Bonds6

About (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

(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 (PubChem CID 135913942) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135913942
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(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
SMILESCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1
InChIInChI=1S/C25H27N5O4/c1-4-34-17-8-5-14(6-9-17)23-22-18(27-25-28-24(26)29-30(23)25)11-16(12-19(22)31)15-7-10-20(32-2)21(13-15)33-3/h5-10,13,16,23H,4,11-12H2,1-3H3,(H3,26,27,28,29)/t16-,23+/m0/s1
InChIKeyDZANNHDMSMNZPV-QMHKHESXSA-N
XLogP3.69
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913964
(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
(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
(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
(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
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
(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
(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
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
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1.
What is the InChIKey of (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?
The InChIKey is DZANNHDMSMNZPV-QMHKHESXSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-34-17-8-5-14(6-9-17)23-22-18(27-25-28-24(26)29-30(23)25)11-16(12-19(22)31)15-7-10-20(32-2)21(13-15)33-3/h5-10,13,16,23H,4,11-12H2,1-3H3,(H3,26,27,28,29)/t16-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).