(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one

C29H27N3O6 — CID 166450393

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one
SMILESCOc1ccc(N2N=C(C(=O)/C=C/c3ccc4c(c3)OCO4)N3CCc4cc(OC)c(OC)cc4C32)cc1
InChIInChI=1S/C29H27N3O6/c1-34-21-8-6-20(7-9-21)32-29-22-16-26(36-3)25(35-2)15-19(22)12-13-31(29)28(30-32)23(33)10-4-18-5-11-24-27(14-18)38-17-37-24/h4-11,14-16,29H,12-13,17H2,1-3H3/b10-4+
InChIKeySRXUQULXQOHXCK-ONNFQVAWSA-N
MW513.55 g/mol
LogP4.41
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one (PubChem CID 166450393) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one
PubChem CID166450393
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one
SMILESCOc1ccc(N2N=C(C(=O)/C=C/c3ccc4c(c3)OCO4)N3CCc4cc(OC)c(OC)cc4C32)cc1
InChIInChI=1S/C29H27N3O6/c1-34-21-8-6-20(7-9-21)32-29-22-16-26(36-3)25(35-2)15-19(22)12-13-31(29)28(30-32)23(33)10-4-18-5-11-24-27(14-18)38-17-37-24/h4-11,14-16,29H,12-13,17H2,1-3H3/b10-4+
InChIKeySRXUQULXQOHXCK-ONNFQVAWSA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one (CID 166450393) is (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one is COc1ccc(N2N=C(C(=O)/C=C/c3ccc4c(c3)OCO4)N3CCc4cc(OC)c(OC)cc4C32)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one?
The InChIKey is SRXUQULXQOHXCK-ONNFQVAWSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-34-21-8-6-20(7-9-21)32-29-22-16-26(36-3)25(35-2)15-19(22)12-13-31(29)28(30-32)23(33)10-4-18-5-11-24-27(14-18)38-17-37-24/h4-11,14-16,29H,12-13,17H2,1-3H3/b10-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one has a molecular weight of 513.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 166450393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).