2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid

C38H28ClFN4O11 — CID 87766775

About 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid

2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid (PubChem CID 87766775) has the molecular formula C38H28ClFN4O11 and a molecular weight of 771.11 g/mol. Its IUPAC name is 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
• PubChem CID: 87766775
• Molecular Formula: C38H28ClFN4O11
• Molecular Weight: 771.11 g/mol
• Exact Mass: 770.14
• IUPAC Name: 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
• SMILES: COc1ccc(Oc2ccc3c(O)c(C(=O)NC(C(=O)O)C(NC(=O)c4nc(C)c5cc(Oc6ccc(F)cc6)ccc5c4O)C(=O)O)nc(Cl)c3c2)cc1
• InChI: InChI=1S/C38H28ClFN4O11/c1-17-26-15-22(54-20-5-3-18(40)4-6-20)11-13-24(26)32(45)30(41-17)35(47)43-28(37(49)50)29(38(51)52)44-36(48)31-33(46)25-14-12-23(16-27(25)34(39)42-31)55-21-9-7-19(53-2)8-10-21/h3-16,28-29,45-46H,1-2H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)
• InChIKey: AONYKKIQUZRSQP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 226.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	771.11
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid (CID 87766775) is 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid is COc1ccc(Oc2ccc3c(O)c(C(=O)NC(C(=O)O)C(NC(=O)c4nc(C)c5cc(Oc6ccc(F)cc6)ccc5c4O)C(=O)O)nc(Cl)c3c2)cc1.

What is the InChIKey of 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid?

The InChIKey is AONYKKIQUZRSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClFN4O11/c1-17-26-15-22(54-20-5-3-18(40)4-6-20)11-13-24(26)32(45)30(41-17)35(47)43-28(37(49)50)29(38(51)52)44-36(48)31-33(46)25-14-12-23(16-27(25)34(39)42-31)55-21-9-7-19(53-2)8-10-21/h3-16,28-29,45-46H,1-2H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52).

What are the key properties of 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid?

2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid has a molecular weight of 771.11 g/mol, XLogP of 5.95, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 87766775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).