3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C33H36N2O3 — CID 59178585

About 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59178585) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 59178585
• Molecular Formula: C33H36N2O3
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.27
• IUPAC Name: 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: C[C@@H](NCC1CN(C(=O)C2C3C=CC(C3)C2C(=O)O)CCC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C33H36N2O3/c1-21(27-13-7-11-23-10-5-6-12-29(23)27)34-19-26-20-35(17-16-28(26)22-8-3-2-4-9-22)32(36)30-24-14-15-25(18-24)31(30)33(37)38/h2-15,21,24-26,28,30-31,34H,16-20H2,1H3,(H,37,38)/t21-,24?,25?,26?,28?,30?,31?/m1/s1
• InChIKey: PNRBMOTZAVYKKO-LJMGVBDSSA-N
• XLogP: 5.65
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59178585) is 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@H](NCC1CN(C(=O)C2C3C=CC(C3)C2C(=O)O)CCC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is PNRBMOTZAVYKKO-LJMGVBDSSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-21(27-13-7-11-23-10-5-6-12-29(23)27)34-19-26-20-35(17-16-28(26)22-8-3-2-4-9-22)32(36)30-24-14-15-25(18-24)31(30)33(37)38/h2-15,21,24-26,28,30-31,34H,16-20H2,1H3,(H,37,38)/t21-,24?,25?,26?,28?,30?,31?/m1/s1.

What are the key properties of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).