1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

C26H37ClN4O3 — CID 90232227

About 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 90232227) has the molecular formula C26H37ClN4O3 and a molecular weight of 489.06 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
• PubChem CID: 90232227
• Molecular Formula: C26H37ClN4O3
• Molecular Weight: 489.06 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3c(C)cccc3C)cc21.Cl
• InChI: InChI=1S/C26H36N4O3.ClH/c1-17-8-7-9-18(2)25(17)33-23-10-22-21(12-28-23)26(4,5)16-30(22)24(31)14-29-13-19(3)27-11-20(29)15-32-6;/h7-10,12,19-20,27H,11,13-16H2,1-6H3;1H/t19-,20-;/m1./s1
• InChIKey: CTZFUWBWEIWXGF-GZJHNZOKSA-N
• XLogP: 3.85
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.06
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The IUPAC name of 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (CID 90232227) is 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3c(C)cccc3C)cc21.Cl.

What is the InChIKey of 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The InChIKey is CTZFUWBWEIWXGF-GZJHNZOKSA-N. The full InChI is InChI=1S/C26H36N4O3.ClH/c1-17-8-7-9-18(2)25(17)33-23-10-22-21(12-28-23)26(4,5)16-30(22)24(31)14-29-13-19(3)27-11-20(29)15-32-6;/h7-10,12,19-20,27H,11,13-16H2,1-6H3;1H/t19-,20-;/m1./s1.

What are the key properties of 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?

1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 489.06 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 90232227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).