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

C₂₇H₂₆N₄O₃ — CID 129031918

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

3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031918) 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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129031918
• Molecular Formula: C₂₇H₂₆N₄O₃
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1
• InChI: 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/t21-/m1/s1
• InChIKey: YKCSUXLHCBSWQH-OAQYLSRUSA-N
• XLogP: 4.56
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031918) is 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.

What is the InChIKey of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is YKCSUXLHCBSWQH-OAQYLSRUSA-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/t21-/m1/s1.

What are the key properties of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129031918 — identifiers, structure, computed properties (public domain)

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