tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C25H41I2N5O2 — CID 123454320

About tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 123454320) has the molecular formula C25H41I2N5O2 and a molecular weight of 697.44 g/mol. Its IUPAC name is tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 123454320
• Molecular Formula: C25H41I2N5O2
• Molecular Weight: 697.44 g/mol
• Exact Mass: 697.13
• IUPAC Name: tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(CC(I)N3CCCC3)c(CC(I)N3CCCC3)[nH]2)CC1
• InChI: InChI=1S/C25H41I2N5O2/c1-25(2,3)34-24(33)32-14-8-18(9-15-32)23-28-19(16-21(26)30-10-4-5-11-30)20(29-23)17-22(27)31-12-6-7-13-31/h18,21-22H,4-17H2,1-3H3,(H,28,29)
• InChIKey: VMMJPAMHXPKUDU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.44
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 123454320) is tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(CC(I)N3CCCC3)c(CC(I)N3CCCC3)[nH]2)CC1.

What is the InChIKey of tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is VMMJPAMHXPKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41I2N5O2/c1-25(2,3)34-24(33)32-14-8-18(9-15-32)23-28-19(16-21(26)30-10-4-5-11-30)20(29-23)17-22(27)31-12-6-7-13-31/h18,21-22H,4-17H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 697.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4,5-bis(2-iodo-2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123454320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).