3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C36H42N2O5 — CID 22128195

About 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22128195) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• PubChem CID: 22128195
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• SMILES: CN(C)Cc1ccc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc2c1
• InChI: InChI=1S/C36H42N2O5/c1-37(2)23-28-9-11-30-12-10-29(22-32(30)21-28)26-43-35-24-38(36(39)40)18-17-34(35)31-13-15-33(16-14-31)42-20-6-19-41-25-27-7-4-3-5-8-27/h3-5,7-16,21-22,34-35H,6,17-20,23-26H2,1-2H3,(H,39,40)
• InChIKey: KYMRVXQTHDHFEG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22128195) is 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is CN(C)Cc1ccc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc2c1.

What is the InChIKey of 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The InChIKey is KYMRVXQTHDHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-37(2)23-28-9-11-30-12-10-29(22-32(30)21-28)26-43-35-24-38(36(39)40)18-17-34(35)31-13-15-33(16-14-31)42-20-6-19-41-25-27-7-4-3-5-8-27/h3-5,7-16,21-22,34-35H,6,17-20,23-26H2,1-2H3,(H,39,40).

What are the key properties of 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 582.74 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).