[4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium

C30H34FN5O7P+ — CID 90702289

About [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium

[4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium (PubChem CID 90702289) has the molecular formula C30H34FN5O7P+ and a molecular weight of 626.60 g/mol. Its IUPAC name is [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium.

Molecular Properties

• Compound Name: [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium
• PubChem CID: 90702289
• Molecular Formula: C30H34FN5O7P+
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.22
• IUPAC Name: [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium
• SMILES: C=[P+](C)n1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)OC(=O)CN)c(OC)cc34)c(F)c2)c(C)n1C
• InChI: InChI=1S/C30H33FN5O7P/c1-17-27(29(39)36(35(17)4)44(6)7)28(38)34-18-8-9-23(20(31)12-18)42-22-10-11-33-21-14-25(24(40-5)13-19(21)22)41-16-30(2,3)43-26(37)15-32/h8-14H,6,15-16,32H2,1-5,7H3/p+1
• InChIKey: AVUYBRGBNGIRFD-UHFFFAOYSA-O
• XLogP: 4.20
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium?

The IUPAC name of [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium (CID 90702289) is [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium.

What is the SMILES notation for [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium?

The canonical SMILES for [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium is C=[P+](C)n1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)OC(=O)CN)c(OC)cc34)c(F)c2)c(C)n1C.

What is the InChIKey of [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium?

The InChIKey is AVUYBRGBNGIRFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33FN5O7P/c1-17-27(29(39)36(35(17)4)44(6)7)28(38)34-18-8-9-23(20(31)12-18)42-22-10-11-33-21-14-25(24(40-5)13-19(21)22)41-16-30(2,3)43-26(37)15-32/h8-14H,6,15-16,32H2,1-5,7H3/p+1.

What are the key properties of [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium?

[4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium has a molecular weight of 626.60 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium is sourced from PubChem (CID 90702289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).