2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C30H29N3O5 — CID 20602417

About 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602417) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602417
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: NC1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1
• InChI: InChI=1S/C30H29N3O5/c31-22-8-12-23(13-9-22)37-24-10-6-21-17-25(11-7-20(21)16-24)38-29-14-5-19(18-32-29)15-28(34)33-27-4-2-1-3-26(27)30(35)36/h1-7,10-11,14,16-18,22-23H,8-9,12-13,15,31H2,(H,33,34)(H,35,36)
• InChIKey: RXFANFBDPQCTGX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602417) is 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is NC1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1.

What is the InChIKey of 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is RXFANFBDPQCTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c31-22-8-12-23(13-9-22)37-24-10-6-21-17-25(11-7-20(21)16-24)38-29-14-5-19(18-32-29)15-28(34)33-27-4-2-1-3-26(27)30(35)36/h1-7,10-11,14,16-18,22-23H,8-9,12-13,15,31H2,(H,33,34)(H,35,36).

What are the key properties of 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).