4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

C58H60N10O6 — CID 11622159

About 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (PubChem CID 11622159) has the molecular formula C58H60N10O6 and a molecular weight of 993.18 g/mol. Its IUPAC name is 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
• PubChem CID: 11622159
• Molecular Formula: C58H60N10O6
• Molecular Weight: 993.18 g/mol
• Exact Mass: 992.47
• IUPAC Name: 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
• SMILES: CC(c1ccc(N2CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC2)c2c1OCCO2)c1ccc(N2CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC2)c2c1OCCO2
• InChI: InChI=1S/C58H60N10O6/c1-40(38-67(51-8-4-6-22-61-51)57(69)45-14-10-43(36-59)11-15-45)63-24-28-65(29-25-63)49-20-18-47(53-55(49)73-34-32-71-53)42(3)48-19-21-50(56-54(48)72-33-35-74-56)66-30-26-64(27-31-66)41(2)39-68(52-9-5-7-23-62-52)58(70)46-16-12-44(37-60)13-17-46/h4-23,40-42H,24-35,38-39H2,1-3H3/t40-,41-/m1/s1
• InChIKey: OCDOKCQIWBUFPW-GYOJGHLZSA-N
• XLogP: 7.63
• TPSA: 163.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.18
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (CID 11622159) is 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is CC(c1ccc(N2CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC2)c2c1OCCO2)c1ccc(N2CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC2)c2c1OCCO2.

What is the InChIKey of 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?

The InChIKey is OCDOKCQIWBUFPW-GYOJGHLZSA-N. The full InChI is InChI=1S/C58H60N10O6/c1-40(38-67(51-8-4-6-22-61-51)57(69)45-14-10-43(36-59)11-15-45)63-24-28-65(29-25-63)49-20-18-47(53-55(49)73-34-32-71-53)42(3)48-19-21-50(56-54(48)72-33-35-74-56)66-30-26-64(27-31-66)41(2)39-68(52-9-5-7-23-62-52)58(70)46-16-12-44(37-60)13-17-46/h4-23,40-42H,24-35,38-39H2,1-3H3/t40-,41-/m1/s1.

What are the key properties of 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?

4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide has a molecular weight of 993.18 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2R)-2-[4-[8-[1-[5-[4-[(2R)-1-[(4-cyanobenzoyl)-pyridin-2-ylamino]propan-2-yl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 11622159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).