4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid

C32H31N3O5 — CID 59178741

About 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid

4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid (PubChem CID 59178741) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid
• PubChem CID: 59178741
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid
• SMILES: C[C@@H](NCC1CN(C(=O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)CCC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C32H31N3O5/c1-21(26-13-7-11-23-10-5-6-12-28(23)26)33-19-25-20-34(17-16-27(25)22-8-3-2-4-9-22)31(36)24-14-15-29(32(37)38)30(18-24)35(39)40/h2-15,18,21,25,27,33H,16-17,19-20H2,1H3,(H,37,38)/t21-,25?,27?/m1/s1
• InChIKey: IKOONYSSGGFOHK-KYDWWNIQSA-N
• XLogP: 6.04
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid?

The IUPAC name of 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid (CID 59178741) is 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid.

What is the SMILES notation for 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid?

The canonical SMILES for 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid is C[C@@H](NCC1CN(C(=O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)CCC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid?

The InChIKey is IKOONYSSGGFOHK-KYDWWNIQSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-21(26-13-7-11-23-10-5-6-12-28(23)26)33-19-25-20-34(17-16-27(25)22-8-3-2-4-9-22)31(36)24-14-15-29(32(37)38)30(18-24)35(39)40/h2-15,18,21,25,27,33H,16-17,19-20H2,1H3,(H,37,38)/t21-,25?,27?/m1/s1.

What are the key properties of 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid?

4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid has a molecular weight of 537.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-2-nitrobenzoic acid is sourced from PubChem (CID 59178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).