[3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate

C84H67N9O9 — CID 134178894

About [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate

[3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate (PubChem CID 134178894) has the molecular formula C84H67N9O9 and a molecular weight of 1346.51 g/mol. Its IUPAC name is [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate
• PubChem CID: 134178894
• Molecular Formula: C84H67N9O9
• Molecular Weight: 1346.51 g/mol
• Exact Mass: 1345.51
• IUPAC Name: [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate
• SMILES: O=C(NC1CC(NC(=O)c2ccc(-c3ccccn3)cc2)CC(NC(=O)c2ccc(-c3ccc(-c4cccc(-c5ccc(C(=O)OC6CC(OC(=O)c7ccc(-c8ccccc8)nc7)CC(OC(=O)c7ccc(-c8ccccc8)nc7)C6)cn5)c4)cn3)cc2)C1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C84H67N9O9/c94-79(58-26-20-55(21-27-58)73-18-7-9-40-85-73)91-67-43-68(92-80(95)59-28-22-56(23-29-59)74-19-8-10-41-86-74)45-69(44-67)93-81(96)60-30-24-57(25-31-60)77-36-32-63(49-87-77)61-16-11-17-62(42-61)78-39-35-66(52-90-78)84(99)102-72-47-70(100-82(97)64-33-37-75(88-50-64)53-12-3-1-4-13-53)46-71(48-72)101-83(98)65-34-38-76(89-51-65)54-14-5-2-6-15-54/h1-42,49-52,67-72H,43-48H2,(H,91,94)(H,92,95)(H,93,96)
• InChIKey: KQTGSZKDZQAFSV-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 243.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.51
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate?

The IUPAC name of [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate (CID 134178894) is [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate.

What is the SMILES notation for [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate?

The canonical SMILES for [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate is O=C(NC1CC(NC(=O)c2ccc(-c3ccccn3)cc2)CC(NC(=O)c2ccc(-c3ccc(-c4cccc(-c5ccc(C(=O)OC6CC(OC(=O)c7ccc(-c8ccccc8)nc7)CC(OC(=O)c7ccc(-c8ccccc8)nc7)C6)cn5)c4)cn3)cc2)C1)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate?

The InChIKey is KQTGSZKDZQAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H67N9O9/c94-79(58-26-20-55(21-27-58)73-18-7-9-40-85-73)91-67-43-68(92-80(95)59-28-22-56(23-29-59)74-19-8-10-41-86-74)45-69(44-67)93-81(96)60-30-24-57(25-31-60)77-36-32-63(49-87-77)61-16-11-17-62(42-61)78-39-35-66(52-90-78)84(99)102-72-47-70(100-82(97)64-33-37-75(88-50-64)53-12-3-1-4-13-53)46-71(48-72)101-83(98)65-34-38-76(89-51-65)54-14-5-2-6-15-54/h1-42,49-52,67-72H,43-48H2,(H,91,94)(H,92,95)(H,93,96).

What are the key properties of [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate?

[3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate has a molecular weight of 1346.51 g/mol, XLogP of 14.77, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[3-[6-[4-[[3,5-bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 134178894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).