4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

C34H34N2O3 — CID 59178751

About 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 59178751) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 59178751
• Molecular Formula: C34H34N2O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.26
• IUPAC Name: 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: C[C@@H](NCC1CCN(C(=O)/C=C/c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C34H34N2O3/c1-24(30-13-7-11-26-10-5-6-12-31(26)30)35-22-29-20-21-36(23-32(29)27-8-3-2-4-9-27)33(37)19-16-25-14-17-28(18-15-25)34(38)39/h2-19,24,29,32,35H,20-23H2,1H3,(H,38,39)/b19-16+/t24-,29?,32?/m1/s1
• InChIKey: SKQKHRMLHHBZER-BSUQPCBYSA-N
• XLogP: 6.53
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (CID 59178751) is 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is C[C@@H](NCC1CCN(C(=O)/C=C/c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is SKQKHRMLHHBZER-BSUQPCBYSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-24(30-13-7-11-26-10-5-6-12-31(26)30)35-22-29-20-21-36(23-32(29)27-8-3-2-4-9-27)33(37)19-16-25-14-17-28(18-15-25)34(38)39/h2-19,24,29,32,35H,20-23H2,1H3,(H,38,39)/b19-16+/t24-,29?,32?/m1/s1.

What are the key properties of 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?

4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 518.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 59178751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).