methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate

C33H42FN3O8 — CID 69109580

About methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate

methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate (PubChem CID 69109580) has the molecular formula C33H42FN3O8 and a molecular weight of 627.71 g/mol. Its IUPAC name is methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
• PubChem CID: 69109580
• Molecular Formula: C33H42FN3O8
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.30
• IUPAC Name: methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
• SMILES: CCOc1cc(C(C(=O)OC)N(c2cc(F)c3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C
• InChI: InChI=1S/C33H42FN3O8/c1-11-42-27-17-22(12-13-26(27)43-20(2)3)28(29(38)41-10)36(23-16-21-14-15-35-19-24(21)25(34)18-23)37(30(39)44-32(4,5)6)31(40)45-33(7,8)9/h12-20,28H,11H2,1-10H3
• InChIKey: VDNIJBIDUYWBHH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 116.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The IUPAC name of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate (CID 69109580) is methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate.

What is the SMILES notation for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The canonical SMILES for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate is CCOc1cc(C(C(=O)OC)N(c2cc(F)c3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C.

What is the InChIKey of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The InChIKey is VDNIJBIDUYWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O8/c1-11-42-27-17-22(12-13-26(27)43-20(2)3)28(29(38)41-10)36(23-16-21-14-15-35-19-24(21)25(34)18-23)37(30(39)44-32(4,5)6)31(40)45-33(7,8)9/h12-20,28H,11H2,1-10H3.

What are the key properties of methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate has a molecular weight of 627.71 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate is sourced from PubChem (CID 69109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).