4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid

C29H26ClN6O4+ — CID 122447628

About 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid

4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid (PubChem CID 122447628) has the molecular formula C29H26ClN6O4+ and a molecular weight of 558.02 g/mol. Its IUPAC name is 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 122447628
• Molecular Formula: C29H26ClN6O4+
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2C(c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-[n+]2cnn[nH]2)cc1
• InChI: InChI=1S/C29H25ClN6O4/c30-22-11-14-25(36-18-31-33-34-36)21(17-22)10-15-26(37)35-16-4-7-24(19-5-2-1-3-6-19)27(35)28(38)32-23-12-8-20(9-13-23)29(39)40/h1-3,5-6,8-15,17-18,24,27H,4,7,16H2,(H2,32,38,39,40)/p+1/b15-10+
• InChIKey: PMPKVAXGXIISDC-XNTDXEJSSA-O
• XLogP: 3.86
• TPSA: 132.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid (CID 122447628) is 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2C(c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-[n+]2cnn[nH]2)cc1.

What is the InChIKey of 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid?

The InChIKey is PMPKVAXGXIISDC-XNTDXEJSSA-O. The full InChI is InChI=1S/C29H25ClN6O4/c30-22-11-14-25(36-18-31-33-34-36)21(17-22)10-15-26(37)35-16-4-7-24(19-5-2-1-3-6-19)27(35)28(38)32-23-12-8-20(9-13-23)29(39)40/h1-3,5-6,8-15,17-18,24,27H,4,7,16H2,(H2,32,38,39,40)/p+1/b15-10+.

What are the key properties of 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid?

4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid has a molecular weight of 558.02 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 122447628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).