2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C52H54N8O4 — CID 77400453

IUPAC2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCOCC1)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C52H54N8O4/c61-51(47(41-9-3-1-4-10-41)57-27-31-63-32-28-57)59-25-7-13-45(59)49-53-35-43(55-49)39-21-17-37(18-22-39)15-16-38-19-23-40(24-20-38)44-36-54-50(56-44)46-14-8-26-60(46)52(62)48(42-11-5-2-6-12-42)58-29-33-64-34-30-58/h1-6,9-12,17-24,35-36,45-48H,7-8,13-14,25-34H2,(H,53,55)(H,54,56)
InChIKeyQDWDVHNWPBXWRC-UHFFFAOYSA-N
MW855.06 g/mol
LogP7.34
Rot. Bonds10

About 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 77400453) has the molecular formula C52H54N8O4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID77400453
Molecular FormulaC52H54N8O4
Molecular Weight855.06 g/mol
Exact Mass854.43
IUPAC Name2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCOCC1)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C52H54N8O4/c61-51(47(41-9-3-1-4-10-41)57-27-31-63-32-28-57)59-25-7-13-45(59)49-53-35-43(55-49)39-21-17-37(18-22-39)15-16-38-19-23-40(24-20-38)44-36-54-50(56-44)46-14-8-26-60(46)52(62)48(42-11-5-2-6-12-42)58-29-33-64-34-30-58/h1-6,9-12,17-24,35-36,45-48H,7-8,13-14,25-34H2,(H,53,55)(H,54,56)
InChIKeyQDWDVHNWPBXWRC-UHFFFAOYSA-N
XLogP7.34
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 77400453) is 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C(c1ccccc1)N1CCOCC1)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is QDWDVHNWPBXWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8O4/c61-51(47(41-9-3-1-4-10-41)57-27-31-63-32-28-57)59-25-7-13-45(59)49-53-35-43(55-49)39-21-17-37(18-22-39)15-16-38-19-23-40(24-20-38)44-36-54-50(56-44)46-14-8-26-60(46)52(62)48(42-11-5-2-6-12-42)58-29-33-64-34-30-58/h1-6,9-12,17-24,35-36,45-48H,7-8,13-14,25-34H2,(H,53,55)(H,54,56).
What are the key properties of 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 855.06 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-[2-[5-[4-[2-[4-[2-[1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 77400453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).