N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C57H49ClN8O8 — CID 129051834

About N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129051834) has the molecular formula C57H49ClN8O8 and a molecular weight of 1009.52 g/mol. Its IUPAC name is N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 129051834
• Molecular Formula: C57H49ClN8O8
• Molecular Weight: 1009.52 g/mol
• Exact Mass: 1008.34
• IUPAC Name: N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(/C=C/C(=O)N5CC[C@@H](n6c(=O)n(-c7ccc(Oc8cccc(OC)c8)c(Cl)c7)c7cnccc76)C5)cc(OC(C)C)c4)c(C)c3)c3cnccc32)c1
• InChI: InChI=1S/C57H49ClN8O8/c1-6-54(67)61-38-9-7-10-39(28-38)63-48-19-22-59-32-50(48)64(56(63)69)40-14-16-52(36(4)25-40)74-46-27-37(26-45(31-46)72-35(2)3)13-18-55(68)62-24-21-42(34-62)66-49-20-23-60-33-51(49)65(57(66)70)41-15-17-53(47(58)29-41)73-44-12-8-11-43(30-44)71-5/h6-20,22-23,25-33,35,42H,1,21,24,34H2,2-5H3,(H,61,67)/b18-13+/t42-/m1/s1
• InChIKey: JHHQEHQZPVSROY-SFQPJTOISA-N
• XLogP: 10.63
• TPSA: 165.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.52
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129051834) is N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(/C=C/C(=O)N5CC[C@@H](n6c(=O)n(-c7ccc(Oc8cccc(OC)c8)c(Cl)c7)c7cnccc76)C5)cc(OC(C)C)c4)c(C)c3)c3cnccc32)c1.

What is the InChIKey of N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The InChIKey is JHHQEHQZPVSROY-SFQPJTOISA-N. The full InChI is InChI=1S/C57H49ClN8O8/c1-6-54(67)61-38-9-7-10-39(28-38)63-48-19-22-59-32-50(48)64(56(63)69)40-14-16-52(36(4)25-40)74-46-27-37(26-45(31-46)72-35(2)3)13-18-55(68)62-24-21-42(34-62)66-49-20-23-60-33-51(49)65(57(66)70)41-15-17-53(47(58)29-41)73-44-12-8-11-43(30-44)71-5/h6-20,22-23,25-33,35,42H,1,21,24,34H2,2-5H3,(H,61,67)/b18-13+/t42-/m1/s1.

What are the key properties of N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1009.52 g/mol, XLogP of 10.63, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[3-[(E)-3-[(3R)-3-[3-[3-chloro-4-(3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-propan-2-yloxyphenoxy]-3-methylphenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129051834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).