tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C26H34ClN5O4 — CID 87280225

About tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87280225) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 87280225
• Molecular Formula: C26H34ClN5O4
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.23
• IUPAC Name: tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COC(=O)C1CCN(c2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1
• InChI: InChI=1S/C26H34ClN5O4/c1-26(2,3)36-25(34)32-13-11-31(12-14-32)23-15-19(5-8-28-23)21-16-20(17-22(27)29-21)30-9-6-18(7-10-30)24(33)35-4/h5,8,15-18H,6-7,9-14H2,1-4H3
• InChIKey: WUFRYVPHGJMNIZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 87280225) is tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)C1CCN(c2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is WUFRYVPHGJMNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-26(2,3)36-25(34)32-13-11-31(12-14-32)23-15-19(5-8-28-23)21-16-20(17-22(27)29-21)30-9-6-18(7-10-30)24(33)35-4/h5,8,15-18H,6-7,9-14H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 516.04 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87280225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).