[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate

C36H38ClFN4O9 — CID 175042665

About [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate

[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate (PubChem CID 175042665) has the molecular formula C36H38ClFN4O9 and a molecular weight of 725.17 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate
• PubChem CID: 175042665
• Molecular Formula: C36H38ClFN4O9
• Molecular Weight: 725.17 g/mol
• Exact Mass: 724.23
• IUPAC Name: [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCC(N)C(=O)OCC(CO)CO
• InChI: InChI=1S/C36H38ClFN4O9/c1-48-31-16-25-28(17-32(31)49-14-2-3-27(39)33(45)50-20-21(18-43)19-44)40-13-10-29(25)51-30-9-8-24(15-26(30)37)42-35(47)36(11-12-36)34(46)41-23-6-4-22(38)5-7-23/h4-10,13,15-17,21,27,43-44H,2-3,11-12,14,18-20,39H2,1H3,(H,41,46)(H,42,47)
• InChIKey: URTGVHNMQSDFRS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 191.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.17
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate?

The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate (CID 175042665) is [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate.

What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate?

The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCC(N)C(=O)OCC(CO)CO.

What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate?

The InChIKey is URTGVHNMQSDFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O9/c1-48-31-16-25-28(17-32(31)49-14-2-3-27(39)33(45)50-20-21(18-43)19-44)40-13-10-29(25)51-30-9-8-24(15-26(30)37)42-35(47)36(11-12-36)34(46)41-23-6-4-22(38)5-7-23/h4-10,13,15-17,21,27,43-44H,2-3,11-12,14,18-20,39H2,1H3,(H,41,46)(H,42,47).

What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate?

[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate has a molecular weight of 725.17 g/mol, XLogP of 4.82, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate is sourced from PubChem (CID 175042665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).