3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide

C26H26N4O6 — CID 69461270

IUPAC3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide
SMILESCOCCN(C)C(=O)C=Cc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c2c1OCO2
InChIInChI=1S/C26H26N4O6/c1-30(9-10-32-2)23(31)8-6-16-5-7-19(26-25(16)35-15-36-26)29-24-17(13-27)14-28-20-12-22(34-4)21(33-3)11-18(20)24/h5-8,11-12,14H,9-10,15H2,1-4H3,(H,28,29)
InChIKeyGEHKGPWNWDZKKM-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.71
Rot. Bonds9

About 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide

3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide (PubChem CID 69461270) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide
PubChem CID69461270
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide
SMILESCOCCN(C)C(=O)C=Cc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c2c1OCO2
InChIInChI=1S/C26H26N4O6/c1-30(9-10-32-2)23(31)8-6-16-5-7-19(26-25(16)35-15-36-26)29-24-17(13-27)14-28-20-12-22(34-4)21(33-3)11-18(20)24/h5-8,11-12,14H,9-10,15H2,1-4H3,(H,28,29)
InChIKeyGEHKGPWNWDZKKM-UHFFFAOYSA-N
XLogP3.71
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide?
The IUPAC name of 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide (CID 69461270) is 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide.
What is the SMILES notation for 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide?
The canonical SMILES for 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide is COCCN(C)C(=O)C=Cc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c2c1OCO2.
What is the InChIKey of 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide?
The InChIKey is GEHKGPWNWDZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-30(9-10-32-2)23(31)8-6-16-5-7-19(26-25(16)35-15-36-26)29-24-17(13-27)14-28-20-12-22(34-4)21(33-3)11-18(20)24/h5-8,11-12,14H,9-10,15H2,1-4H3,(H,28,29).
What are the key properties of 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide?
3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide has a molecular weight of 490.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 69461270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).