4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline

C25H26N4O7 — CID 56983186

IUPAC4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline
SMILESCCOC1(c2c(Cn3cncn3)nc3cc(OC)c(OC)cc3c2-c2ccc(OC)c(OC)c2)OO1
InChIInChI=1S/C25H26N4O7/c1-6-34-25(35-36-25)24-18(12-29-14-26-13-27-29)28-17-11-22(33-5)21(32-4)10-16(17)23(24)15-7-8-19(30-2)20(9-15)31-3/h7-11,13-14H,6,12H2,1-5H3
InChIKeyRJYNMLRTMNNMKC-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.68
Rot. Bonds10

About 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline

4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline (PubChem CID 56983186) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline
PubChem CID56983186
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline
SMILESCCOC1(c2c(Cn3cncn3)nc3cc(OC)c(OC)cc3c2-c2ccc(OC)c(OC)c2)OO1
InChIInChI=1S/C25H26N4O7/c1-6-34-25(35-36-25)24-18(12-29-14-26-13-27-29)28-17-11-22(33-5)21(32-4)10-16(17)23(24)15-7-8-19(30-2)20(9-15)31-3/h7-11,13-14H,6,12H2,1-5H3
InChIKeyRJYNMLRTMNNMKC-UHFFFAOYSA-N
XLogP3.68
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline (CID 56983186) is 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline is CCOC1(c2c(Cn3cncn3)nc3cc(OC)c(OC)cc3c2-c2ccc(OC)c(OC)c2)OO1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline?
The InChIKey is RJYNMLRTMNNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-6-34-25(35-36-25)24-18(12-29-14-26-13-27-29)28-17-11-22(33-5)21(32-4)10-16(17)23(24)15-7-8-19(30-2)20(9-15)31-3/h7-11,13-14H,6,12H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline?
4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline has a molecular weight of 494.50 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-(3-ethoxydioxiran-3-yl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline is sourced from PubChem (CID 56983186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).