[acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride

C22H22BrCl3N4O5 — CID 18923532

About [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride

[acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride (PubChem CID 18923532) has the molecular formula C22H22BrCl3N4O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride.

Molecular Properties

• Compound Name: [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride
• PubChem CID: 18923532
• Molecular Formula: C22H22BrCl3N4O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 605.98
• IUPAC Name: [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride
• SMILES: CC(=O)ON(CC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl)C(C)=O.Cl
• InChI: InChI=1S/C22H21BrCl2N4O5.ClH/c1-12-21(23)28-9-5-6-18(22(28)26-12)33-11-15-16(24)7-8-17(20(15)25)27(4)19(32)10-29(13(2)30)34-14(3)31;/h5-9H,10-11H2,1-4H3;1H
• InChIKey: OPXGNHXOZOGMLA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride?

The IUPAC name of [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride (CID 18923532) is [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride.

What is the SMILES notation for [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride?

The canonical SMILES for [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride is CC(=O)ON(CC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl)C(C)=O.Cl.

What is the InChIKey of [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride?

The InChIKey is OPXGNHXOZOGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O5.ClH/c1-12-21(23)28-9-5-6-18(22(28)26-12)33-11-15-16(24)7-8-17(20(15)25)27(4)19(32)10-29(13(2)30)34-14(3)31;/h5-9H,10-11H2,1-4H3;1H.

What are the key properties of [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride?

[acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride has a molecular weight of 608.70 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino] acetate;hydrochloride is sourced from PubChem (CID 18923532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).