1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

C32H34FN5O3 — CID 163390226

About 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 163390226) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

• Compound Name: 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
• PubChem CID: 163390226
• Molecular Formula: C32H34FN5O3
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
• SMILES: COc1ccc(CNc2nccc3c(NCc4ccc(COCCc5nccn5C)cc4F)cccc23)c(OC)c1
• InChI: InChI=1S/C32H34FN5O3/c1-38-15-14-34-31(38)12-16-41-21-22-7-8-23(28(33)17-22)19-36-29-6-4-5-27-26(29)11-13-35-32(27)37-20-24-9-10-25(39-2)18-30(24)40-3/h4-11,13-15,17-18,36H,12,16,19-21H2,1-3H3,(H,35,37)
• InChIKey: MXSJHPLMBVRGLE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?

The IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (CID 163390226) is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.

What is the SMILES notation for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?

The canonical SMILES for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is COc1ccc(CNc2nccc3c(NCc4ccc(COCCc5nccn5C)cc4F)cccc23)c(OC)c1.

What is the InChIKey of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?

The InChIKey is MXSJHPLMBVRGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-38-15-14-34-31(38)12-16-41-21-22-7-8-23(28(33)17-22)19-36-29-6-4-5-27-26(29)11-13-35-32(27)37-20-24-9-10-25(39-2)18-30(24)40-3/h4-11,13-15,17-18,36H,12,16,19-21H2,1-3H3,(H,35,37).

What are the key properties of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 555.65 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 163390226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).