4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C29H37N3O5 — CID 152866769

About 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 152866769) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 152866769
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: CC1CCN(c2ccc(C(=O)NCCCC(=O)c3ccc(OC4CCC(C(=O)O)CC4)cc3)cn2)CC1
• InChI: InChI=1S/C29H37N3O5/c1-20-14-17-32(18-15-20)27-13-8-23(19-31-27)28(34)30-16-2-3-26(33)21-4-9-24(10-5-21)37-25-11-6-22(7-12-25)29(35)36/h4-5,8-10,13,19-20,22,25H,2-3,6-7,11-12,14-18H2,1H3,(H,30,34)(H,35,36)
• InChIKey: TYPTXXBEGKMTGH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 152866769) is 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is CC1CCN(c2ccc(C(=O)NCCCC(=O)c3ccc(OC4CCC(C(=O)O)CC4)cc3)cn2)CC1.

What is the InChIKey of 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is TYPTXXBEGKMTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-20-14-17-32(18-15-20)27-13-8-23(19-31-27)28(34)30-16-2-3-26(33)21-4-9-24(10-5-21)37-25-11-6-22(7-12-25)29(35)36/h4-5,8-10,13,19-20,22,25H,2-3,6-7,11-12,14-18H2,1H3,(H,30,34)(H,35,36).

What are the key properties of 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152866769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).