3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

C47H39N11O6 — CID 139331860

IUPAC3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4nnccc4/C=C/C(=O)N4CCC(n5c(=O)n(-c6ccc(Oc7ccncc7)cc6)c6cnccc65)C4)cc3)c3cnccc32)C1
InChIInChI=1S/C47H39N11O6/c1-2-43(59)53-25-18-34(29-53)57-39-16-22-49-27-41(39)56(46(57)61)33-6-10-37(11-7-33)64-45-31(13-24-51-52-45)3-12-44(60)54-26-19-35(30-54)58-40-17-23-50-28-42(40)55(47(58)62)32-4-8-36(9-5-32)63-38-14-20-48-21-15-38/h2-17,20-24,27-28,34-35H,1,18-19,25-26,29-30H2/b12-3+
InChIKeyHBDGTOUHTKERSG-KGVSQERTSA-N
MW853.90 g/mol
LogP5.90
Rot. Bonds11

About 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 139331860) has the molecular formula C47H39N11O6 and a molecular weight of 853.90 g/mol. Its IUPAC name is 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID139331860
Molecular FormulaC47H39N11O6
Molecular Weight853.90 g/mol
Exact Mass853.31
IUPAC Name3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4nnccc4/C=C/C(=O)N4CCC(n5c(=O)n(-c6ccc(Oc7ccncc7)cc6)c6cnccc65)C4)cc3)c3cnccc32)C1
InChIInChI=1S/C47H39N11O6/c1-2-43(59)53-25-18-34(29-53)57-39-16-22-49-27-41(39)56(46(57)61)33-6-10-37(11-7-33)64-45-31(13-24-51-52-45)3-12-44(60)54-26-19-35(30-54)58-40-17-23-50-28-42(40)55(47(58)62)32-4-8-36(9-5-32)63-38-14-20-48-21-15-38/h2-17,20-24,27-28,34-35H,1,18-19,25-26,29-30H2/b12-3+
InChIKeyHBDGTOUHTKERSG-KGVSQERTSA-N
XLogP5.90
TPSA177.39 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.90
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

CID 87164285
CID 87164285
CID 129051799
CID 129051799
CID 158694078
CID 158694078
CID 158942480
CID 158942480
CID 160066732
CID 160066732
CID 160694692
CID 160694692
CID 161842000
CID 161842000
CID 167532342
CID 167532342
CID 167619799
CID 167619799
CID 167702656
CID 167702656

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 139331860) is 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4nnccc4/C=C/C(=O)N4CCC(n5c(=O)n(-c6ccc(Oc7ccncc7)cc6)c6cnccc65)C4)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is HBDGTOUHTKERSG-KGVSQERTSA-N. The full InChI is InChI=1S/C47H39N11O6/c1-2-43(59)53-25-18-34(29-53)57-39-16-22-49-27-41(39)56(46(57)61)33-6-10-37(11-7-33)64-45-31(13-24-51-52-45)3-12-44(60)54-26-19-35(30-54)58-40-17-23-50-28-42(40)55(47(58)62)32-4-8-36(9-5-32)63-38-14-20-48-21-15-38/h2-17,20-24,27-28,34-35H,1,18-19,25-26,29-30H2/b12-3+.
What are the key properties of 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 853.90 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-3-oxo-3-[3-[2-oxo-3-(4-pyridin-4-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-1-enyl]pyridazin-3-yl]oxyphenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 139331860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).