methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate

C31H32N4O5 — CID 54004051

About methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate

methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 54004051) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 54004051
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2cc(NC(=O)c3ccc(-c4ccc(-c5noc(C)n5)cc4C)cc3)ccc2OC)CC1
• InChI: InChI=1S/C31H32N4O5/c1-19-17-24(29-32-20(2)40-34-29)9-11-26(19)21-5-7-23(8-6-21)30(36)33-25-10-12-28(38-3)27(18-25)22-13-15-35(16-14-22)31(37)39-4/h5-12,17-18,22H,13-16H2,1-4H3,(H,33,36)
• InChIKey: KNPBONYOCMXNAS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate (CID 54004051) is methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(NC(=O)c3ccc(-c4ccc(-c5noc(C)n5)cc4C)cc3)ccc2OC)CC1.

What is the InChIKey of methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is KNPBONYOCMXNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-19-17-24(29-32-20(2)40-34-29)9-11-26(19)21-5-7-23(8-6-21)30(36)33-25-10-12-28(38-3)27(18-25)22-13-15-35(16-14-22)31(37)39-4/h5-12,17-18,22H,13-16H2,1-4H3,(H,33,36).

What are the key properties of methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate?

methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54004051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).