3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C51H41Cl3N8O6 — CID 129051844

About 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129051844) has the molecular formula C51H41Cl3N8O6 and a molecular weight of 968.30 g/mol. Its IUPAC name is 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129051844
• Molecular Formula: C51H41Cl3N8O6
• Molecular Weight: 968.30 g/mol
• Exact Mass: 966.22
• IUPAC Name: 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OC(=CC(=O)N4CC[C@@H](n5c(=O)n(-c6ccc(OCc7ccccc7)c(Cl)c6)c6cnccc65)C4)c4ccc(Cl)c(Cl)c4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C51H41Cl3N8O6/c1-2-48(63)57-22-18-36(29-57)61-42-16-20-55-27-44(42)59(50(61)65)34-9-12-38(13-10-34)68-47(33-8-14-39(52)40(53)24-33)26-49(64)58-23-19-37(30-58)62-43-17-21-56-28-45(43)60(51(62)66)35-11-15-46(41(54)25-35)67-31-32-6-4-3-5-7-32/h2-17,20-21,24-28,36-37H,1,18-19,22-23,29-31H2/t36-,37-/m1/s1
• InChIKey: HOMPVGALCDGXAS-FZNHDDJXSA-N
• XLogP: 9.08
• TPSA: 138.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.30
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129051844) is 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OC(=CC(=O)N4CC[C@@H](n5c(=O)n(-c6ccc(OCc7ccccc7)c(Cl)c6)c6cnccc65)C4)c4ccc(Cl)c(Cl)c4)cc3)c3cnccc32)C1.

What is the InChIKey of 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is HOMPVGALCDGXAS-FZNHDDJXSA-N. The full InChI is InChI=1S/C51H41Cl3N8O6/c1-2-48(63)57-22-18-36(29-57)61-42-16-20-55-27-44(42)59(50(61)65)34-9-12-38(13-10-34)68-47(33-8-14-39(52)40(53)24-33)26-49(64)58-23-19-37(30-58)62-43-17-21-56-28-45(43)60(51(62)66)35-11-15-46(41(54)25-35)67-31-32-6-4-3-5-7-32/h2-17,20-21,24-28,36-37H,1,18-19,22-23,29-31H2/t36-,37-/m1/s1.

What are the key properties of 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 968.30 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(3R)-3-[3-(3-chloro-4-phenylmethoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-3-oxoprop-1-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129051844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).