(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

C27H26N4O3 — CID 98213277

IUPAC(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCOc1ccc([C@@H]2Nc3ccccc3-c3nc(=O)c(-c4ccc(C(C)C)cc4)nn32)cc1OC
InChIInChI=1S/C27H26N4O3/c1-16(2)17-9-11-18(12-10-17)24-27(32)29-26-20-7-5-6-8-21(20)28-25(31(26)30-24)19-13-14-22(33-3)23(15-19)34-4/h5-16,25,28H,1-4H3/t25-/m1/s1
InChIKeyUEIPOKYLVRMRHJ-RUZDIDTESA-N
MW454.53 g/mol
LogP5.09
Rot. Bonds5

About (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 98213277) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID98213277
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCOc1ccc([C@@H]2Nc3ccccc3-c3nc(=O)c(-c4ccc(C(C)C)cc4)nn32)cc1OC
InChIInChI=1S/C27H26N4O3/c1-16(2)17-9-11-18(12-10-17)24-27(32)29-26-20-7-5-6-8-21(20)28-25(31(26)30-24)19-13-14-22(33-3)23(15-19)34-4/h5-16,25,28H,1-4H3/t25-/m1/s1
InChIKeyUEIPOKYLVRMRHJ-RUZDIDTESA-N
XLogP5.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one with MolForge

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Related Compounds

(6S)-6-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213300
(6R)-3-(4-methoxyphenyl)-6-propan-2-yl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213316
(2S)-3-cyclopropyl-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 31521568
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
2-(3,4-dimethoxyphenyl)-3-oxido-1,2-dihydroquinazolin-4-one
CID 3415932
3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71913016
5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 3589959
4-[2-(4-chlorophenyl)-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]-2-methoxyphenol
CID 136846187
(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282052
2-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 3117510
(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98434473
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 98213277) is (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is COc1ccc([C@@H]2Nc3ccccc3-c3nc(=O)c(-c4ccc(C(C)C)cc4)nn32)cc1OC.
What is the InChIKey of (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is UEIPOKYLVRMRHJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N4O3/c1-16(2)17-9-11-18(12-10-17)24-27(32)29-26-20-7-5-6-8-21(20)28-25(31(26)30-24)19-13-14-22(33-3)23(15-19)34-4/h5-16,25,28H,1-4H3/t25-/m1/s1.
What are the key properties of (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 454.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 98213277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).