methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate

C36H40N4O5 — CID 167451613

About methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 167451613) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 167451613
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(Cc2ccc(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)OC5CCCCO5)no4)cc3)cc2)CC1
• InChI: InChI=1S/C36H40N4O5/c1-26(44-34-5-3-4-22-43-34)35-37-18-21-40(35)25-32-23-33(45-38-32)30-14-12-28(13-15-30)7-6-27-8-10-29(11-9-27)24-39-19-16-31(17-20-39)36(41)42-2/h8-15,18,21,23,26,31,34H,3-5,16-17,19-20,22,24-25H2,1-2H3/t26-,34?/m0/s1
• InChIKey: RDZWBAWDEFIMCJ-KAWNSFPOSA-N
• XLogP: 5.98
• TPSA: 91.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate (CID 167451613) is methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)OC5CCCCO5)no4)cc3)cc2)CC1.

What is the InChIKey of methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate?

The InChIKey is RDZWBAWDEFIMCJ-KAWNSFPOSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-26(44-34-5-3-4-22-43-34)35-37-18-21-40(35)25-32-23-33(45-38-32)30-14-12-28(13-15-30)7-6-27-8-10-29(11-9-27)24-39-19-16-31(17-20-39)36(41)42-2/h8-15,18,21,23,26,31,34H,3-5,16-17,19-20,22,24-25H2,1-2H3/t26-,34?/m0/s1.

What are the key properties of methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate?

methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 167451613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).