4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

C35H39NO6S — CID 22128925

About 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22128925) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
• PubChem CID: 22128925
• Molecular Formula: C35H39NO6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.25
• IUPAC Name: 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
• SMILES: COc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCSCc3ccccc3)cc2)cc2c(OC)cccc12
• InChI: InChI=1S/C35H39NO6S/c1-39-32-11-6-10-30-31(32)20-26(21-33(30)40-2)23-42-34-22-36(35(37)38)17-16-29(34)27-12-14-28(15-13-27)41-18-7-19-43-24-25-8-4-3-5-9-25/h3-6,8-15,20-21,29,34H,7,16-19,22-24H2,1-2H3,(H,37,38)
• InChIKey: SVWVAICADNCIGJ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
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-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (CID 22128925) is 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is COc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCSCc3ccccc3)cc2)cc2c(OC)cccc12.

What is the InChIKey of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

The InChIKey is SVWVAICADNCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-39-32-11-6-10-30-31(32)20-26(21-33(30)40-2)23-42-34-22-36(35(37)38)17-16-29(34)27-12-14-28(15-13-27)41-18-7-19-43-24-25-8-4-3-5-9-25/h3-6,8-15,20-21,29,34H,7,16-19,22-24H2,1-2H3,(H,37,38).

What are the key properties of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?

4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 601.77 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).