ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate

C47H49N3O6 — CID 176788551

About ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate

ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate (PubChem CID 176788551) has the molecular formula C47H49N3O6 and a molecular weight of 751.92 g/mol. Its IUPAC name is ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate
• PubChem CID: 176788551
• Molecular Formula: C47H49N3O6
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.36
• IUPAC Name: ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1ccc(C2CCC(NC(=O)c3ccc(-c4ccc(OCc5ccc(OC6CCN(C(=O)c7ccc(C)cc7)CC6)cc5)cc4)cc3)CC2)cn1
• InChI: InChI=1S/C47H49N3O6/c1-3-54-47(53)44-25-18-39(30-48-44)36-14-19-40(20-15-36)49-45(51)37-12-10-34(11-13-37)35-16-23-41(24-17-35)55-31-33-6-21-42(22-7-33)56-43-26-28-50(29-27-43)46(52)38-8-4-32(2)5-9-38/h4-13,16-18,21-25,30,36,40,43H,3,14-15,19-20,26-29,31H2,1-2H3,(H,49,51)
• InChIKey: SAORCXCZHMBSOI-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate (CID 176788551) is ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(C2CCC(NC(=O)c3ccc(-c4ccc(OCc5ccc(OC6CCN(C(=O)c7ccc(C)cc7)CC6)cc5)cc4)cc3)CC2)cn1.

What is the InChIKey of ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate?

The InChIKey is SAORCXCZHMBSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N3O6/c1-3-54-47(53)44-25-18-39(30-48-44)36-14-19-40(20-15-36)49-45(51)37-12-10-34(11-13-37)35-16-23-41(24-17-35)55-31-33-6-21-42(22-7-33)56-43-26-28-50(29-27-43)46(52)38-8-4-32(2)5-9-38/h4-13,16-18,21-25,30,36,40,43H,3,14-15,19-20,26-29,31H2,1-2H3,(H,49,51).

What are the key properties of ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate?

ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate has a molecular weight of 751.92 g/mol, XLogP of 8.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]cyclohexyl]pyridine-2-carboxylate is sourced from PubChem (CID 176788551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).