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

IUPAC3-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
SMILESCc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCOCC1
InChIInChI=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)
InChIKeyPZSBMOVZVVUAEU-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.92
Rot. Bonds7

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 Name3-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 CID163220191
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name3-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
SMILESCc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCOCC1
InChIInChI=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)
InChIKeyPZSBMOVZVVUAEU-UHFFFAOYSA-N
XLogP3.92
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).