(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

C25H27N5O5 — CID 135913964

IUPAC(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
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H27N5O5/c1-32-18-7-5-13(11-20(18)34-3)15-9-16-22(17(31)10-15)23(30-25(27-16)28-24(26)29-30)14-6-8-19(33-2)21(12-14)35-4/h5-8,11-12,15,23H,9-10H2,1-4H3,(H3,26,27,28,29)/t15-,23+/m0/s1
InChIKeyCEQINVCBVZGWHA-NPMXOYFQSA-N
MW477.52 g/mol
LogP3.31
Rot. Bonds6

About (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

(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 (PubChem CID 135913964) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135913964
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H27N5O5/c1-32-18-7-5-13(11-20(18)34-3)15-9-16-22(17(31)10-15)23(30-25(27-16)28-24(26)29-30)14-6-8-19(33-2)21(12-14)35-4/h5-8,11-12,15,23H,9-10H2,1-4H3,(H3,26,27,28,29)/t15-,23+/m0/s1
InChIKeyCEQINVCBVZGWHA-NPMXOYFQSA-N
XLogP3.31
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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
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
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,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
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (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?
The InChIKey is CEQINVCBVZGWHA-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-32-18-7-5-13(11-20(18)34-3)15-9-16-22(17(31)10-15)23(30-25(27-16)28-24(26)29-30)14-6-8-19(33-2)21(12-14)35-4/h5-8,11-12,15,23H,9-10H2,1-4H3,(H3,26,27,28,29)/t15-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135913964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).