ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate

C36H43N7O5 — CID 129023810

About ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate

ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate (PubChem CID 129023810) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
• PubChem CID: 129023810
• Molecular Formula: C36H43N7O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.33
• IUPAC Name: ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccccc1
• InChI: InChI=1S/C36H43N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-12,21,23-24,27,38H,5,13-20H2,1-4H3,(H,40,41)/b38-32-
• InChIKey: ULZUWBOMCRBGGN-IFZQRFIDSA-N
• XLogP: 6.55
• TPSA: 153.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate (CID 129023810) is ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate is [H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccccc1.

What is the InChIKey of ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?

The InChIKey is ULZUWBOMCRBGGN-IFZQRFIDSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-12,21,23-24,27,38H,5,13-20H2,1-4H3,(H,40,41)/b38-32-.

What are the key properties of ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?

ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate has a molecular weight of 653.78 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate is sourced from PubChem (CID 129023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).