N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide

C30H36FN5O4 — CID 45193069

About N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 45193069) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• PubChem CID: 45193069
• Molecular Formula: C30H36FN5O4
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• SMILES: COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)CCn3ccc(C)n3)cc2c(OC)c1OC
• InChI: InChI=1S/C30H36FN5O4/c1-20-11-15-36(33-20)16-13-27(37)35(14-12-21-7-9-23(31)10-8-21)19-22-17-24-25(32-30(22)34(2)3)18-26(38-4)29(40-6)28(24)39-5/h7-11,15,17-18H,12-14,16,19H2,1-6H3
• InChIKey: WWEZQGXVFKPUJE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide?

The IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide (CID 45193069) is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide.

What is the SMILES notation for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide?

The canonical SMILES for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide is COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)CCn3ccc(C)n3)cc2c(OC)c1OC.

What is the InChIKey of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide?

The InChIKey is WWEZQGXVFKPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-20-11-15-36(33-20)16-13-27(37)35(14-12-21-7-9-23(31)10-8-21)19-22-17-24-25(32-30(22)34(2)3)18-26(38-4)29(40-6)28(24)39-5/h7-11,15,17-18H,12-14,16,19H2,1-6H3.

What are the key properties of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide?

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 549.65 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 45193069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).