methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate

C49H47N3O6 — CID 176788550

About methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate

methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate (PubChem CID 176788550) has the molecular formula C49H47N3O6 and a molecular weight of 773.93 g/mol. Its IUPAC name is methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate
• PubChem CID: 176788550
• Molecular Formula: C49H47N3O6
• Molecular Weight: 773.93 g/mol
• Exact Mass: 773.35
• IUPAC Name: methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate
• SMILES: COC(=O)c1ccc(N(C)c2cccc(CNC(=O)c3ccc(-c4ccc(OCc5ccc(OC6CCN(C(=O)c7ccc(C)cc7)CC6)cc5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C49H47N3O6/c1-34-7-11-40(12-8-34)48(54)52-29-27-46(28-30-52)58-45-23-9-35(10-24-45)33-57-44-25-19-38(20-26-44)37-13-15-39(16-14-37)47(53)50-32-36-5-4-6-43(31-36)51(2)42-21-17-41(18-22-42)49(55)56-3/h4-26,31,46H,27-30,32-33H2,1-3H3,(H,50,53)
• InChIKey: OUCFANQBIYLPGH-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.93
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate?

The IUPAC name of methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate (CID 176788550) is methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate.

What is the SMILES notation for methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate?

The canonical SMILES for methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate is COC(=O)c1ccc(N(C)c2cccc(CNC(=O)c3ccc(-c4ccc(OCc5ccc(OC6CCN(C(=O)c7ccc(C)cc7)CC6)cc5)cc4)cc3)c2)cc1.

What is the InChIKey of methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate?

The InChIKey is OUCFANQBIYLPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N3O6/c1-34-7-11-40(12-8-34)48(54)52-29-27-46(28-30-52)58-45-23-9-35(10-24-45)33-57-44-25-19-38(20-26-44)37-13-15-39(16-14-37)47(53)50-32-36-5-4-6-43(31-36)51(2)42-21-17-41(18-22-42)49(55)56-3/h4-26,31,46H,27-30,32-33H2,1-3H3,(H,50,53).

What are the key properties of methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate?

methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate has a molecular weight of 773.93 g/mol, XLogP of 9.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate is sourced from PubChem (CID 176788550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).