methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate

C31H38FN3O7 — CID 59838038

About methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate

methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate (PubChem CID 59838038) has the molecular formula C31H38FN3O7 and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
• PubChem CID: 59838038
• Molecular Formula: C31H38FN3O7
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.27
• IUPAC Name: methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
• SMILES: CCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)OC)c1
• InChI: InChI=1S/C31H38FN3O7/c1-10-18-15-22(24(32)23(16-18)39-8)25(27(36)40-9)34-20-11-12-21-19(17-20)13-14-33-26(21)35(28(37)41-30(2,3)4)29(38)42-31(5,6)7/h11-17,25,34H,10H2,1-9H3
• InChIKey: QUFWYOMRUAOMMY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?

The IUPAC name of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate (CID 59838038) is methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate.

What is the SMILES notation for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?

The canonical SMILES for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate is CCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)OC)c1.

What is the InChIKey of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?

The InChIKey is QUFWYOMRUAOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O7/c1-10-18-15-22(24(32)23(16-18)39-8)25(27(36)40-9)34-20-11-12-21-19(17-20)13-14-33-26(21)35(28(37)41-30(2,3)4)29(38)42-31(5,6)7/h11-17,25,34H,10H2,1-9H3.

What are the key properties of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?

methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate has a molecular weight of 583.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate is sourced from PubChem (CID 59838038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).