3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H53N7O4 — CID 164848200

About 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164848200) has the molecular formula C47H53N7O4 and a molecular weight of 779.99 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164848200
• Molecular Formula: C47H53N7O4
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.42
• IUPAC Name: 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(CCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C47H53N7O4/c1-5-29-25-35-37(47(2,3)44-42(43(35)56)34-13-12-31(48-4)26-38(34)49-44)27-40(29)53-19-16-32(17-20-53)52-23-21-51(22-24-52)18-7-6-9-30-10-8-11-33-36(30)28-54(46(33)58)39-14-15-41(55)50-45(39)57/h8,10-13,25-27,32,39,49H,5-7,9,14-24,28H2,1-3H3,(H,50,55,57)
• InChIKey: ZZULKRFAHPZXIF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 113.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164848200) is 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(CCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.

What is the InChIKey of 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZZULKRFAHPZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N7O4/c1-5-29-25-35-37(47(2,3)44-42(43(35)56)34-13-12-31(48-4)26-38(34)49-44)27-40(29)53-19-16-32(17-20-53)52-23-21-51(22-24-52)18-7-6-9-30-10-8-11-33-36(30)28-54(46(33)58)39-14-15-41(55)50-45(39)57/h8,10-13,25-27,32,39,49H,5-7,9,14-24,28H2,1-3H3,(H,50,55,57).

What are the key properties of 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 779.99 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164848200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).