2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

C36H30BrN3O6 — CID 20602725

About 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602725) has the molecular formula C36H30BrN3O6 and a molecular weight of 680.56 g/mol. Its IUPAC name is 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602725
• Molecular Formula: C36H30BrN3O6
• Molecular Weight: 680.56 g/mol
• Exact Mass: 679.13
• IUPAC Name: 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5ccc(Br)cc5)CC4)ccc3c2)nc1
• InChI: InChI=1S/C36H30BrN3O6/c37-26-10-5-22(6-11-26)34(41)39-27-12-16-28(17-13-27)45-29-14-7-24-20-30(15-8-23(24)19-29)46-33-18-9-25(21-38-33)35(42)40-32-4-2-1-3-31(32)36(43)44/h1-11,14-15,18-21,27-28H,12-13,16-17H2,(H,39,41)(H,40,42)(H,43,44)
• InChIKey: APUGTRLGHMOUCC-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.56
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (CID 20602725) is 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5ccc(Br)cc5)CC4)ccc3c2)nc1.

What is the InChIKey of 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is APUGTRLGHMOUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrN3O6/c37-26-10-5-22(6-11-26)34(41)39-27-12-16-28(17-13-27)45-29-14-7-24-20-30(15-8-23(24)19-29)46-33-18-9-25(21-38-33)35(42)40-32-4-2-1-3-31(32)36(43)44/h1-11,14-15,18-21,27-28H,12-13,16-17H2,(H,39,41)(H,40,42)(H,43,44).

What are the key properties of 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 680.56 g/mol, XLogP of 7.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).