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

C78H72N12O9 — CID 158694078

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

3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one) (PubChem CID 158694078) has the molecular formula C78H72N12O9 and a molecular weight of 1321.51 g/mol. Its IUPAC name is 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one).

Molecular Properties

• Compound Name: 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one)
• PubChem CID: 158694078
• Molecular Formula: C78H72N12O9
• Molecular Weight: 1321.51 g/mol
• Exact Mass: 1320.55
• IUPAC Name: 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)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(Oc4ccc(C)cc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(C)cc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4C)cc3)c3cnccc32)C1
• InChI: InChI=1S/3C26H24N4O3/c2*1-3-25(31)28-15-13-20(17-28)30-23-12-14-27-16-24(23)29(26(30)32)19-6-10-22(11-7-19)33-21-8-4-18(2)5-9-21;1-3-25(31)28-15-13-20(17-28)30-22-12-14-27-16-23(22)29(26(30)32)19-8-10-21(11-9-19)33-24-7-5-4-6-18(24)2/h3*3-12,14,16,20H,1,13,15,17H2,2H3/t3*20-/m111/s1
• InChIKey: IGSFSVGVJDCPMV-LNQJWJLNSA-N
• XLogP: 12.74
• TPSA: 208.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.51
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one) (CID 158694078) is 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)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-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one)?

The canonical SMILES for 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)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(Oc4ccc(C)cc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(C)cc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4C)cc3)c3cnccc32)C1.

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

The InChIKey is IGSFSVGVJDCPMV-LNQJWJLNSA-N. The full InChI is InChI=1S/3C26H24N4O3/c2*1-3-25(31)28-15-13-20(17-28)30-23-12-14-27-16-24(23)29(26(30)32)19-6-10-22(11-7-19)33-21-8-4-18(2)5-9-21;1-3-25(31)28-15-13-20(17-28)30-22-12-14-27-16-23(22)29(26(30)32)19-8-10-21(11-9-19)33-24-7-5-4-6-18(24)2/h3*3-12,14,16,20H,1,13,15,17H2,2H3/t3*20-/m111/s1.

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

3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one) has a molecular weight of 1321.51 g/mol, XLogP of 12.74, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;bis(3-[4-(4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one) is sourced from PubChem (CID 158694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).