2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid

C46H46ClN9O7 — CID 143402867

About 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid

2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid (PubChem CID 143402867) has the molecular formula C46H46ClN9O7 and a molecular weight of 872.38 g/mol. Its IUPAC name is 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
• PubChem CID: 143402867
• Molecular Formula: C46H46ClN9O7
• Molecular Weight: 872.38 g/mol
• Exact Mass: 871.32
• IUPAC Name: 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
• SMILES: C[C@@H]1CN(Cc2cccc(Cn3cc4ncc(C(=O)N5CCN(Cc6ccccc6)CC5)cc4c3C(=O)C(N)=O)c2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)n(C)cc2nc1Cl
• InChI: InChI=1S/C46H46ClN9O7/c1-27-21-56(45(61)35-18-34-37(50-42(35)47)25-51(3)38(34)41(58)46(62)63)28(2)20-54(27)23-30-10-7-11-31(16-30)24-55-26-36-33(39(55)40(57)43(48)59)17-32(19-49-36)44(60)53-14-12-52(13-15-53)22-29-8-5-4-6-9-29/h4-11,16-19,25-28H,12-15,20-24H2,1-3H3,(H2,48,59)(H,62,63)/t27-,28+/m0/s1
• InChIKey: RPINIRFYWKNEQB-WUFINQPMSA-N
• XLogP: 4.25
• TPSA: 197.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.38
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?

The IUPAC name of 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid (CID 143402867) is 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2cccc(Cn3cc4ncc(C(=O)N5CCN(Cc6ccccc6)CC5)cc4c3C(=O)C(N)=O)c2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)n(C)cc2nc1Cl.

What is the InChIKey of 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?

The InChIKey is RPINIRFYWKNEQB-WUFINQPMSA-N. The full InChI is InChI=1S/C46H46ClN9O7/c1-27-21-56(45(61)35-18-34-37(50-42(35)47)25-51(3)38(34)41(58)46(62)63)28(2)20-54(27)23-30-10-7-11-31(16-30)24-55-26-36-33(39(55)40(57)43(48)59)17-32(19-49-36)44(60)53-14-12-52(13-15-53)22-29-8-5-4-6-9-29/h4-11,16-19,25-28H,12-15,20-24H2,1-3H3,(H2,48,59)(H,62,63)/t27-,28+/m0/s1.

What are the key properties of 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?

2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid has a molecular weight of 872.38 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 143402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).