N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide

C54H57N9O4 — CID 77400475

About N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide

N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide (PubChem CID 77400475) has the molecular formula C54H57N9O4 and a molecular weight of 896.11 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide
• PubChem CID: 77400475
• Molecular Formula: C54H57N9O4
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.45
• IUPAC Name: N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C54H57N9O4/c64-52(48(42-12-4-1-5-13-42)59-54(66)61-32-34-67-35-33-61)62-30-10-16-46(62)50-55-36-44(57-50)40-24-20-38(21-25-40)18-19-39-22-26-41(27-23-39)45-37-56-51(58-45)47-17-11-31-63(47)53(65)49(43-14-6-2-7-15-43)60-28-8-3-9-29-60/h1-2,4-7,12-15,20-27,36-37,46-49H,3,8-11,16-17,28-35H2,(H,55,57)(H,56,58)(H,59,66)
• InChIKey: YTYUSBQOFQYGCR-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 142.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide (CID 77400475) is N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CCOCC1.

What is the InChIKey of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide?

The InChIKey is YTYUSBQOFQYGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N9O4/c64-52(48(42-12-4-1-5-13-42)59-54(66)61-32-34-67-35-33-61)62-30-10-16-46(62)50-55-36-44(57-50)40-24-20-38(21-25-40)18-19-39-22-26-41(27-23-39)45-37-56-51(58-45)47-17-11-31-63(47)53(65)49(43-14-6-2-7-15-43)60-28-8-3-9-29-60/h1-2,4-7,12-15,20-27,36-37,46-49H,3,8-11,16-17,28-35H2,(H,55,57)(H,56,58)(H,59,66).

What are the key properties of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide?

N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide has a molecular weight of 896.11 g/mol, XLogP of 8.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 77400475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).