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

C27H26N4O3 — CID 129031920

IUPAC3-[4-(2,3-dimethylphenoxy)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)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C27H26N4O3/c1-4-26(32)29-15-13-21(17-29)31-23-12-14-28-16-24(23)30(27(31)33)20-8-10-22(11-9-20)34-25-7-5-6-18(2)19(25)3/h4-12,14,16,21H,1,13,15,17H2,2-3H3
InChIKeyYKCSUXLHCBSWQH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.56
Rot. Bonds5

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

3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129031920) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129031920
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[4-(2,3-dimethylphenoxy)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)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C27H26N4O3/c1-4-26(32)29-15-13-21(17-29)31-23-12-14-28-16-24(23)30(27(31)33)20-8-10-22(11-9-20)34-25-7-5-6-18(2)19(25)3/h4-12,14,16,21H,1,13,15,17H2,2-3H3
InChIKeyYKCSUXLHCBSWQH-UHFFFAOYSA-N
XLogP4.56
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.56
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-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129031920) is 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenoxy)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)c4C)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is YKCSUXLHCBSWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-26(32)29-15-13-21(17-29)31-23-12-14-28-16-24(23)30(27(31)33)20-8-10-22(11-9-20)34-25-7-5-6-18(2)19(25)3/h4-12,14,16,21H,1,13,15,17H2,2-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 454.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).