magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)

C46H48MgN8O18P2 — CID 11636649

About magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)

magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate) (PubChem CID 11636649) has the molecular formula C46H48MgN8O18P2 and a molecular weight of 1087.18 g/mol. Its IUPAC name is magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate).

Molecular Properties

• Compound Name: magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)
• PubChem CID: 11636649
• Molecular Formula: C46H48MgN8O18P2
• Molecular Weight: 1087.18 g/mol
• Exact Mass: 1086.24
• IUPAC Name: magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)
• SMILES: COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])O.COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])O.[Mg+2]
• InChI: InChI=1S/2C23H25N4O9P.Mg/c2*1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15;/h2*3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33);/q;;+2/p-2
• InChIKey: DQRZHLZBZOFMGW-UHFFFAOYSA-L
• XLogP: 0.93
• TPSA: 327.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.18
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)?

The IUPAC name of magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate) (CID 11636649) is magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate).

What is the SMILES notation for magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)?

The canonical SMILES for magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate) is COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])O.COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])O.[Mg+2].

What is the InChIKey of magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)?

The InChIKey is DQRZHLZBZOFMGW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H25N4O9P.Mg/c2*1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15;/h2*3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33);/q;;+2/p-2.

What are the key properties of magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)?

magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate) has a molecular weight of 1087.18 g/mol, XLogP of 0.93, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate) is sourced from PubChem (CID 11636649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).