3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one

C25H29N7O5 — CID 163220191

About 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one

3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 163220191) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
• PubChem CID: 163220191
• Molecular Formula: C25H29N7O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
• SMILES: Cc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCOCC1
• InChI: InChI=1S/C25H29N7O5/c1-15-11-18(37-16(2)21-13-27-24(29(21)3)32(34)35)5-6-19(15)28-23-12-20-22(14-26-23)30(4)25(33)31(20)17-7-9-36-10-8-17/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,26,28)
• InChIKey: PZSBMOVZVVUAEU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one (CID 163220191) is 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one is Cc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCOCC1.

What is the InChIKey of 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?

The InChIKey is PZSBMOVZVVUAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-15-11-18(37-16(2)21-13-27-24(29(21)3)32(34)35)5-6-19(15)28-23-12-20-22(14-26-23)30(4)25(33)31(20)17-7-9-36-10-8-17/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,26,28).

What are the key properties of 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?

3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 507.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 163220191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).