(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

C32H35F3N4O5 — CID 69108897

About (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69108897) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69108897
• Molecular Formula: C32H35F3N4O5
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.26
• IUPAC Name: (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc([C@H](C(=O)NCCc2ccccc2)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34N4O3.C2HF3O2/c1-4-36-28-19-24(11-13-27(28)37-21(2)3)29(30(35)33-17-14-22-8-6-5-7-9-22)34(31)26-12-10-25-20-32-16-15-23(25)18-26;3-2(4,5)1(6)7/h5-13,15-16,18-21,29H,4,14,17,31H2,1-3H3,(H,33,35);(H,6,7)/t29-;/m1./s1
• InChIKey: DCLPXCCSMFYFKI-XXIQNXCHSA-N
• XLogP: 5.83
• TPSA: 127.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (CID 69108897) is (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc([C@H](C(=O)NCCc2ccccc2)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is DCLPXCCSMFYFKI-XXIQNXCHSA-N. The full InChI is InChI=1S/C30H34N4O3.C2HF3O2/c1-4-36-28-19-24(11-13-27(28)37-21(2)3)29(30(35)33-17-14-22-8-6-5-7-9-22)34(31)26-12-10-25-20-32-16-15-23(25)18-26;3-2(4,5)1(6)7/h5-13,15-16,18-21,29H,4,14,17,31H2,1-3H3,(H,33,35);(H,6,7)/t29-;/m1./s1.

What are the key properties of (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?

(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.65 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69108897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).