1-(4-benzoylpiperazin-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

C25H27N7O5 — CID 91507552

About 1-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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 91507552) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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: 91507552
• Molecular Formula: C25H27N7O5
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: 1-(4-benzoylpiperazin-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)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H27N7O5/c1-36-14-19-28-15-32(29-19)23-21-20(18(37-2)13-27-23)17(12-26-21)22(33)25(35)31-10-8-30(9-11-31)24(34)16-6-4-3-5-7-16/h3-7,12-13,15,22,26,33H,8-11,14H2,1-2H3
• InChIKey: DPMYHIMFFRCDOZ-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 138.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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 91507552) is 1-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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)CC4)c[nH]c23)n1.

What is the InChIKey of 1-(4-benzoylpiperazin-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 DPMYHIMFFRCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O5/c1-36-14-19-28-15-32(29-19)23-21-20(18(37-2)13-27-23)17(12-26-21)22(33)25(35)31-10-8-30(9-11-31)24(34)16-6-4-3-5-7-16/h3-7,12-13,15,22,26,33H,8-11,14H2,1-2H3.

What are the key properties of 1-(4-benzoylpiperazin-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-(4-benzoylpiperazin-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 505.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-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 91507552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).