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

C35H30N4O6 — CID 20602752

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

2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602752) has the molecular formula C35H30N4O6 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602752
• Molecular Formula: C35H30N4O6
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5ccncc5)CC4)ccc3c2)nc1
• InChI: InChI=1S/C35H30N4O6/c40-33(22-15-17-36-18-16-22)38-26-8-12-27(13-9-26)44-28-10-5-24-20-29(11-6-23(24)19-28)45-32-14-7-25(21-37-32)34(41)39-31-4-2-1-3-30(31)35(42)43/h1-7,10-11,14-21,26-27H,8-9,12-13H2,(H,38,40)(H,39,41)(H,42,43)
• InChIKey: MUMJMQTUXFKXTH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (CID 20602752) is 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5ccncc5)CC4)ccc3c2)nc1.

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

The InChIKey is MUMJMQTUXFKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O6/c40-33(22-15-17-36-18-16-22)38-26-8-12-27(13-9-26)44-28-10-5-24-20-29(11-6-23(24)19-28)45-32-14-7-25(21-37-32)34(41)39-31-4-2-1-3-30(31)35(42)43/h1-7,10-11,14-21,26-27H,8-9,12-13H2,(H,38,40)(H,39,41)(H,42,43).

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

2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 602.65 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).