N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C58H44Cl2N8O7 — CID 129052577

About N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129052577) has the molecular formula C58H44Cl2N8O7 and a molecular weight of 1035.94 g/mol. Its IUPAC name is N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 129052577
• Molecular Formula: C58H44Cl2N8O7
• Molecular Weight: 1035.94 g/mol
• Exact Mass: 1034.27
• IUPAC Name: N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(OC(C)C)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(Oc8cccc(C)c8)c(Cl)c7)c7cnccc76)c5)c4)c(Cl)c3)c3cnccc32)c1
• InChI: InChI=1S/C58H44Cl2N8O7/c1-6-55(69)63-37-12-9-13-38(26-37)65-49-21-23-61-33-51(49)67(57(65)71)42-18-20-54(48(60)31-42)75-46-29-43(28-45(32-46)73-35(3)4)64(56(70)7-2)39-14-10-15-40(27-39)66-50-22-24-62-34-52(50)68(58(66)72)41-17-19-53(47(59)30-41)74-44-16-8-11-36(5)25-44/h6-35H,1-2H2,3-5H3,(H,63,69)
• InChIKey: BPSNKQNUYYJYTN-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 156.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.94
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129052577) is N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(OC(C)C)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(Oc8cccc(C)c8)c(Cl)c7)c7cnccc76)c5)c4)c(Cl)c3)c3cnccc32)c1.

What is the InChIKey of N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The InChIKey is BPSNKQNUYYJYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44Cl2N8O7/c1-6-55(69)63-37-12-9-13-38(26-37)65-49-21-23-61-33-51(49)67(57(65)71)42-18-20-54(48(60)31-42)75-46-29-43(28-45(32-46)73-35(3)4)64(56(70)7-2)39-14-10-15-40(27-39)66-50-22-24-62-34-52(50)68(58(66)72)41-17-19-53(47(59)30-41)74-44-16-8-11-36(5)25-44/h6-35H,1-2H2,3-5H3,(H,63,69).

What are the key properties of N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1035.94 g/mol, XLogP of 12.63, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-chloro-4-[3-[3-[3-[3-chloro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-propan-2-yloxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129052577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).