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

C26H36N4O3 — CID 90251756

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

2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 90251756) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
• PubChem CID: 90251756
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(OC)c3)cc21
• InChI: InChI=1S/C26H36N4O3/c1-18-14-29(21(12-27-18)16-32-4)15-25(31)30-17-26(2,3)23-13-28-20(11-24(23)30)9-19-7-6-8-22(10-19)33-5/h6-8,10-11,13,18,21,27H,9,12,14-17H2,1-5H3/t18-,21-/m1/s1
• InChIKey: ORJAOIJIYHRTCD-WIYYLYMNSA-N
• XLogP: 2.61
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 90251756) is 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

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

The canonical SMILES for 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(OC)c3)cc21.

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

The InChIKey is ORJAOIJIYHRTCD-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-18-14-29(21(12-27-18)16-32-4)15-25(31)30-17-26(2,3)23-13-28-20(11-24(23)30)9-19-7-6-8-22(10-19)33-5/h6-8,10-11,13,18,21,27H,9,12,14-17H2,1-5H3/t18-,21-/m1/s1.

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

2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 452.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 90251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).