N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide

C44H46N6O5S — CID 153351398

About N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide

N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide (PubChem CID 153351398) has the molecular formula C44H46N6O5S and a molecular weight of 770.96 g/mol. Its IUPAC name is N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide
• PubChem CID: 153351398
• Molecular Formula: C44H46N6O5S
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.33
• IUPAC Name: N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide
• SMILES: CCc1cc2c(cc1N1CCC(NC(=O)CCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C44H46N6O5S/c1-4-26-21-30-32(44(2,3)41-39(40(30)53)29-12-11-25(23-45)20-33(29)47-41)22-35(26)49-17-15-27(16-18-49)46-37(51)10-5-6-19-56-36-9-7-8-28-31(36)24-50(43(28)55)34-13-14-38(52)48-42(34)54/h7-9,11-12,20-22,27,34,47H,4-6,10,13-19,24H2,1-3H3,(H,46,51)(H,48,52,54)
• InChIKey: KQGRHLKLKFKAAU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 155.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide?

The IUPAC name of N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide (CID 153351398) is N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide?

The canonical SMILES for N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide is CCc1cc2c(cc1N1CCC(NC(=O)CCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

What is the InChIKey of N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide?

The InChIKey is KQGRHLKLKFKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O5S/c1-4-26-21-30-32(44(2,3)41-39(40(30)53)29-12-11-25(23-45)20-33(29)47-41)22-35(26)49-17-15-27(16-18-49)46-37(51)10-5-6-19-56-36-9-7-8-28-31(36)24-50(43(28)55)34-13-14-38(52)48-42(34)54/h7-9,11-12,20-22,27,34,47H,4-6,10,13-19,24H2,1-3H3,(H,46,51)(H,48,52,54).

What are the key properties of N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide?

N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide has a molecular weight of 770.96 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanamide is sourced from PubChem (CID 153351398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).