methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid

C33H36F3N5O7 — CID 69273594

About methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 69273594) has the molecular formula C33H36F3N5O7 and a molecular weight of 671.67 g/mol. Its IUPAC name is methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 69273594
• Molecular Formula: C33H36F3N5O7
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.26
• IUPAC Name: methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35N5O5.C2HF3O2/c1-5-40-27-17-22(9-12-26(27)41-19(2)3)28(35-24-10-11-25-21(16-24)13-14-33-29(25)32)30(37)34-18-20-7-6-8-23(15-20)36-31(38)39-4;3-2(4,5)1(6)7/h6-17,19,28,35H,5,18H2,1-4H3,(H2,32,33)(H,34,37)(H,36,38);(H,6,7)
• InChIKey: HCUKODWXVUJLPE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 174.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 69273594) is methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is HCUKODWXVUJLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5.C2HF3O2/c1-5-40-27-17-22(9-12-26(27)41-19(2)3)28(35-24-10-11-25-21(16-24)13-14-33-29(25)32)30(37)34-18-20-7-6-8-23(15-20)36-31(38)39-4;3-2(4,5)1(6)7/h6-17,19,28,35H,5,18H2,1-4H3,(H2,32,33)(H,34,37)(H,36,38);(H,6,7).

What are the key properties of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 671.67 g/mol, XLogP of 6.28, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69273594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).