1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone

C26H29N7O5 — CID 90968982

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone (PubChem CID 90968982) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
• PubChem CID: 90968982
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
• SMILES: COCc1ncn(-c2ncc(OC)c3c(C(O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1
• InChI: InChI=1S/C26H29N7O5/c1-16-13-31(9-10-32(16)25(35)17-7-5-4-6-8-17)26(36)23(34)18-11-27-22-21(18)19(38-3)12-28-24(22)33-15-29-20(30-33)14-37-2/h4-8,11-12,15-16,23,27,34H,9-10,13-14H2,1-3H3/t16-,23?/m1/s1
• InChIKey: RWGYWWRANAEMGO-ADRQNKRLSA-N
• XLogP: 1.71
• TPSA: 138.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone (CID 90968982) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone is COCc1ncn(-c2ncc(OC)c3c(C(O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The InChIKey is RWGYWWRANAEMGO-ADRQNKRLSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-16-13-31(9-10-32(16)25(35)17-7-5-4-6-8-17)26(36)23(34)18-11-27-22-21(18)19(38-3)12-28-24(22)33-15-29-20(30-33)14-37-2/h4-8,11-12,15-16,23,27,34H,9-10,13-14H2,1-3H3/t16-,23?/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone has a molecular weight of 519.56 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 90968982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).