3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C35H36F3N5O4 — CID 134276618

About 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134276618) has the molecular formula C35H36F3N5O4 and a molecular weight of 647.70 g/mol. Its IUPAC name is 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 134276618
• Molecular Formula: C35H36F3N5O4
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.27
• IUPAC Name: 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c(N)ncc2c(OC)c1OC
• InChI: InChI=1S/C35H36F3N5O4/c1-21-6-7-23(34(44)41-25-10-8-24(29(17-25)35(36,37)38)20-43-14-12-42(2)13-15-43)16-22(21)9-11-26-27-18-30(45-3)32(47-5)31(46-4)28(27)19-40-33(26)39/h6-8,10,16-19H,12-15,20H2,1-5H3,(H2,39,40)(H,41,44)
• InChIKey: DMPLXPMWQUZPHZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 102.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134276618) is 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c(N)ncc2c(OC)c1OC.

What is the InChIKey of 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DMPLXPMWQUZPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O4/c1-21-6-7-23(34(44)41-25-10-8-24(29(17-25)35(36,37)38)20-43-14-12-42(2)13-15-43)16-22(21)9-11-26-27-18-30(45-3)32(47-5)31(46-4)28(27)19-40-33(26)39/h6-8,10,16-19H,12-15,20H2,1-5H3,(H2,39,40)(H,41,44).

What are the key properties of 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 647.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6,7,8-trimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134276618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).