Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid

C₃₀H₄₁N₅O₄ — CID 161029585

About Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid

Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid (PubChem CID 161029585) has the molecular formula C₃₀H₄₁N₅O₄ and a molecular weight of 535.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid.

Molecular Properties

• Compound Name: Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
• PubChem CID: 161029585
• Molecular Formula: C₃₀H₄₁N₅O₄
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
• SMILES: Cn1c(-c2cccc(N3CCN(CC4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.O=CO
• InChI: InChI=1S/C29H39N5O2.CH2O2/c1-29(2,3)36-28(35)34-14-8-9-22(21-34)20-32-15-17-33(18-16-32)24-11-7-10-23(19-24)27-30-25-12-5-6-13-26(25)31(27)4;2-1-3/h5-7,10-13,19,22H,8-9,14-18,20-21H2,1-4H3;1H,(H,2,3)
• InChIKey: TZKSWBRCMCVWLP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?

The IUPAC name of Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid (CID 161029585) is tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid.

What is the SMILES notation for Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?

The canonical SMILES for Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid is Cn1c(-c2cccc(N3CCN(CC4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.O=CO.

What is the InChIKey of Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?

The InChIKey is TZKSWBRCMCVWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.CH2O2/c1-29(2,3)36-28(35)34-14-8-9-22(21-34)20-32-15-17-33(18-16-32)24-11-7-10-23(19-24)27-30-25-12-5-6-13-26(25)31(27)4;2-1-3/h5-7,10-13,19,22H,8-9,14-18,20-21H2,1-4H3;1H,(H,2,3).

What are the key properties of Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?

Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid has a molecular weight of 535.69 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid is sourced from PubChem (CID 161029585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161029585 — identifiers, structure, computed properties (public domain)

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