3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C41H40BrN7O5S — CID 140899141

About 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 140899141) has the molecular formula C41H40BrN7O5S and a molecular weight of 822.79 g/mol. Its IUPAC name is 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 140899141
• Molecular Formula: C41H40BrN7O5S
• Molecular Weight: 822.79 g/mol
• Exact Mass: 821.20
• IUPAC Name: 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6ccc(Oc7c(-c8ccc(Br)cc8)sc8cc(O)ccc78)cn6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H40BrN7O5S/c42-27-3-1-26(2-4-27)39-38(31-7-5-28(50)21-34(31)55-39)54-29-6-10-35(43-22-29)47-15-13-25(14-16-47)23-46-17-19-48(20-18-46)36-11-8-30-32(44-36)24-49(41(30)53)33-9-12-37(51)45-40(33)52/h1-8,10-11,21-22,25,33,50H,9,12-20,23-24H2,(H,45,51,52)
• InChIKey: JYMMEZUCJZTFRR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.79
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 140899141) is 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6ccc(Oc7c(-c8ccc(Br)cc8)sc8cc(O)ccc78)cn6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is JYMMEZUCJZTFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BrN7O5S/c42-27-3-1-26(2-4-27)39-38(31-7-5-28(50)21-34(31)55-39)54-29-6-10-35(43-22-29)47-15-13-25(14-16-47)23-46-17-19-48(20-18-46)36-11-8-30-32(44-36)24-49(41(30)53)33-9-12-37(51)45-40(33)52/h1-8,10-11,21-22,25,33,50H,9,12-20,23-24H2,(H,45,51,52).

What are the key properties of 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 822.79 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-[5-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 140899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).