[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate

C110H136N16O37P4-2 — CID 160918238

About [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate (PubChem CID 160918238) has the molecular formula C110H136N16O37P4-2 and a molecular weight of 2398.27 g/mol. Its IUPAC name is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate.

Molecular Properties

• Compound Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate
• PubChem CID: 160918238
• Molecular Formula: C110H136N16O37P4-2
• Molecular Weight: 2398.27 g/mol
• Exact Mass: 2396.82
• IUPAC Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate
• SMILES: C.CCCCC[C@H](C)C(=O)[O-].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)(OC(C)(C)C)OC(C)(C)C.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(C)(=O)O
• InChI: InChI=1S/C31H41N4O9P.C24H27N4O8P.2C23H25N4O9P.C8H16O2.CH4/c1-30(2,3)43-45(39,44-31(4,5)6)42-20-35-19-22(24-23(40-7)18-32-27(41-8)25(24)35)26(36)29(38)34-16-14-33(15-17-34)28(37)21-12-10-9-11-13-21;1-34-18-13-25-22(35-2)20-19(18)17(14-28(20)15-36-37(3,32)33)21(29)24(31)27-11-9-26(10-12-27)23(30)16-7-5-4-6-8-16;2*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;1-3-4-5-6-7(2)8(9)10;/h9-13,18-19H,14-17,20H2,1-8H3;4-8,13-14H,9-12,15H2,1-3H3,(H,32,33);2*3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33);7H,3-6H2,1-2H3,(H,9,10);1H4/p-2/t;;;;7-;/m....0./s1
• InChIKey: SRRNZISZLKLLDO-FLJMNLJNSA-L
• XLogP: 10.48
• TPSA: 643.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.27
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate?

The IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate (CID 160918238) is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate.

What is the SMILES notation for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate?

The canonical SMILES for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate is C.CCCCC[C@H](C)C(=O)[O-].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)(OC(C)(C)C)OC(C)(C)C.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(C)(=O)O.

What is the InChIKey of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate?

The InChIKey is SRRNZISZLKLLDO-FLJMNLJNSA-L. The full InChI is InChI=1S/C31H41N4O9P.C24H27N4O8P.2C23H25N4O9P.C8H16O2.CH4/c1-30(2,3)43-45(39,44-31(4,5)6)42-20-35-19-22(24-23(40-7)18-32-27(41-8)25(24)35)26(36)29(38)34-16-14-33(15-17-34)28(37)21-12-10-9-11-13-21;1-34-18-13-25-22(35-2)20-19(18)17(14-28(20)15-36-37(3,32)33)21(29)24(31)27-11-9-26(10-12-27)23(30)16-7-5-4-6-8-16;2*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;1-3-4-5-6-7(2)8(9)10;/h9-13,18-19H,14-17,20H2,1-8H3;4-8,13-14H,9-12,15H2,1-3H3,(H,32,33);2*3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33);7H,3-6H2,1-2H3,(H,9,10);1H4/p-2/t;;;;7-;/m....0./s1.

What are the key properties of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate?

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate has a molecular weight of 2398.27 g/mol, XLogP of 10.48, 39 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate is sourced from PubChem (CID 160918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).