1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

C19H21ClN4O4 — CID 42433372

About 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (PubChem CID 42433372) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
• PubChem CID: 42433372
• Molecular Formula: C19H21ClN4O4
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.13
• IUPAC Name: 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
• SMILES: C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNCc1nonc1C
• InChI: InChI=1S/C19H21ClN4O4/c1-11(20)10-27-19-14(8-21-9-16-12(2)23-28-24-16)5-13-6-17(25-3)18(26-4)7-15(13)22-19/h5-7,21H,1,8-10H2,2-4H3
• InChIKey: AOUOXRZQQSITLZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 91.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?

The IUPAC name of 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (CID 42433372) is 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.

What is the SMILES notation for 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?

The canonical SMILES for 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNCc1nonc1C.

What is the InChIKey of 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?

The InChIKey is AOUOXRZQQSITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-11(20)10-27-19-14(8-21-9-16-12(2)23-28-24-16)5-13-6-17(25-3)18(26-4)7-15(13)22-19/h5-7,21H,1,8-10H2,2-4H3.

What are the key properties of 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?

1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 404.85 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 42433372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).