3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

C26H23ClN4O3 — CID 129032000

IUPAC3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20/h3-9,11,13-15,19H,1,10,12,16H2,2H3
InChIKeyHSYNEJBNGIWWIC-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.90
Rot. Bonds5

About 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129032000) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129032000
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20/h3-9,11,13-15,19H,1,10,12,16H2,2H3
InChIKeyHSYNEJBNGIWWIC-UHFFFAOYSA-N
XLogP4.90
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129032000) is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is HSYNEJBNGIWWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20/h3-9,11,13-15,19H,1,10,12,16H2,2H3.
What are the key properties of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 474.95 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).