2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide

C37H41N5O5S — CID 15947517

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 15947517) has the molecular formula C37H41N5O5S and a molecular weight of 667.83 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide
• PubChem CID: 15947517
• Molecular Formula: C37H41N5O5S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.28
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)NCCc2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C37H41N5O5S/c1-4-46-33-23-28(14-17-32(33)47-25(2)3)35(42-30-15-16-31-27(22-30)19-20-39-36(31)38)37(43)40-24-29-12-8-9-13-34(29)48(44,45)41-21-18-26-10-6-5-7-11-26/h5-17,19-20,22-23,25,35,41-42H,4,18,21,24H2,1-3H3,(H2,38,39)(H,40,43)
• InChIKey: KBZJOVVDCMHKML-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 144.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide (CID 15947517) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)NCCc2ccccc2)ccc1OC(C)C.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide?

The InChIKey is KBZJOVVDCMHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S/c1-4-46-33-23-28(14-17-32(33)47-25(2)3)35(42-30-15-16-31-27(22-30)19-20-39-36(31)38)37(43)40-24-29-12-8-9-13-34(29)48(44,45)41-21-18-26-10-6-5-7-11-26/h5-17,19-20,22-23,25,35,41-42H,4,18,21,24H2,1-3H3,(H2,38,39)(H,40,43).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide?

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 667.83 g/mol, XLogP of 5.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 15947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).