3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C41H51N7O6 — CID 165084505

About 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 165084505) has the molecular formula C41H51N7O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 165084505
• Molecular Formula: C41H51N7O6
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.39
• IUPAC Name: 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(CN2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c(OC(C)C)cc1-c1cn(C)c(=O)c2c1C=NC2
• InChI: InChI=1S/C41H51N7O6/c1-26(2)54-36-20-31(34-24-45(3)41(52)33-22-42-21-32(33)34)37(53-4)19-29(36)23-47-15-17-48(18-16-47)39(50)25-46-13-11-28(12-14-46)27-5-7-30(8-6-27)43-35-9-10-38(49)44-40(35)51/h5-8,19-21,24,26,28,35,43H,9-18,22-23,25H2,1-4H3,(H,44,49,51)
• InChIKey: VQUNLVZZQPYNMT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	3.52
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-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 165084505) is 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(CN2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c(OC(C)C)cc1-c1cn(C)c(=O)c2c1C=NC2.

What is the InChIKey of 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is VQUNLVZZQPYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O6/c1-26(2)54-36-20-31(34-24-45(3)41(52)33-22-42-21-32(33)34)37(53-4)19-29(36)23-47-15-17-48(18-16-47)39(50)25-46-13-11-28(12-14-46)27-5-7-30(8-6-27)43-35-9-10-38(49)44-40(35)51/h5-8,19-21,24,26,28,35,43H,9-18,22-23,25H2,1-4H3,(H,44,49,51).

What are the key properties of 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 737.90 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[[5-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 165084505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).