tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

C25H39IN4O5 — CID 166166551

About tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166166551) has the molecular formula C25H39IN4O5 and a molecular weight of 602.51 g/mol. Its IUPAC name is tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 166166551
• Molecular Formula: C25H39IN4O5
• Molecular Weight: 602.51 g/mol
• Exact Mass: 602.20
• IUPAC Name: tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCC(Oc2cc(I)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
• InChI: InChI=1S/C25H39IN4O5/c1-24(2,3)34-22(31)27-18-7-9-19(10-8-18)33-21-16-17(26)15-20(28-21)29-11-13-30(14-12-29)23(32)35-25(4,5)6/h15-16,18-19H,7-14H2,1-6H3,(H,27,31)
• InChIKey: QADLLGNCHJZAHR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (CID 166166551) is tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NC1CCC(Oc2cc(I)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is QADLLGNCHJZAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39IN4O5/c1-24(2,3)34-22(31)27-18-7-9-19(10-8-18)33-21-16-17(26)15-20(28-21)29-11-13-30(14-12-29)23(32)35-25(4,5)6/h15-16,18-19H,7-14H2,1-6H3,(H,27,31).

What are the key properties of tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 602.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-iodo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166166551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).