3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C37H40N2O7 — CID 172953739

About 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 172953739) has the molecular formula C37H40N2O7 and a molecular weight of 624.73 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• PubChem CID: 172953739
• Molecular Formula: C37H40N2O7
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.28
• IUPAC Name: 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• SMILES: COC(=O)CO/N=C(/CC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C37H40N2O7/c1-43-36(40)26-46-38-35(31-13-12-28-10-5-6-11-30(28)22-31)23-32-24-39(37(41)42)19-18-34(32)29-14-16-33(17-15-29)45-21-7-20-44-25-27-8-3-2-4-9-27/h2-6,8-17,22,32,34H,7,18-21,23-26H2,1H3,(H,41,42)/b38-35-
• InChIKey: SFTMIQUSSZUPJX-DIGXQUICSA-N
• XLogP: 6.89
• TPSA: 106.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 172953739) is 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is COC(=O)CO/N=C(/CC1CN(C(=O)O)CCC1c1ccc(OCCCOCc2ccccc2)cc1)c1ccc2ccccc2c1.

What is the InChIKey of 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The InChIKey is SFTMIQUSSZUPJX-DIGXQUICSA-N. The full InChI is InChI=1S/C37H40N2O7/c1-43-36(40)26-46-38-35(31-13-12-28-10-5-6-11-30(28)22-31)23-32-24-39(37(41)42)19-18-34(32)29-14-16-33(17-15-29)45-21-7-20-44-25-27-8-3-2-4-9-27/h2-6,8-17,22,32,34H,7,18-21,23-26H2,1H3,(H,41,42)/b38-35-.

What are the key properties of 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 624.73 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 172953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).