tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate

C44H51N3O6 — CID 177072963

About tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 177072963) has the molecular formula C44H51N3O6 and a molecular weight of 717.91 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 177072963
• Molecular Formula: C44H51N3O6
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.38
• IUPAC Name: tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)NCC6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C44H51N3O6/c1-31-5-9-37(10-6-31)42(49)46-27-23-40(24-28-46)52-39-17-7-33(8-18-39)30-51-38-19-15-35(16-20-38)34-11-13-36(14-12-34)41(48)45-29-32-21-25-47(26-22-32)43(50)53-44(2,3)4/h5-20,32,40H,21-30H2,1-4H3,(H,45,48)
• InChIKey: FEDRDXVJSDKFGH-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 177072963) is tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)NCC6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc4)cc3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is FEDRDXVJSDKFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O6/c1-31-5-9-37(10-6-31)42(49)46-27-23-40(24-28-46)52-39-17-7-33(8-18-39)30-51-38-19-15-35(16-20-38)34-11-13-36(14-12-34)41(48)45-29-32-21-25-47(26-22-32)43(50)53-44(2,3)4/h5-20,32,40H,21-30H2,1-4H3,(H,45,48).

What are the key properties of tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 717.91 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177072963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).