N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C52H60N6O8 — CID 167685816

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 167685816) has the molecular formula C52H60N6O8 and a molecular weight of 897.09 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 167685816
• Molecular Formula: C52H60N6O8
• Molecular Weight: 897.09 g/mol
• Exact Mass: 896.45
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc(OCCOCCOCCCc3cnc4c(c3)c3cccnc3n4C3CCC(=O)CC3=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C52H60N6O8/c1-5-57(39-16-20-64-21-17-39)47-29-38(28-43(35(47)4)51(61)55-32-45-33(2)26-34(3)56-52(45)62)37-10-13-41(14-11-37)66-25-24-65-23-22-63-19-7-8-36-27-44-42-9-6-18-53-49(42)58(50(44)54-31-36)46-15-12-40(59)30-48(46)60/h6,9-11,13-14,18,26-29,31,39,46H,5,7-8,12,15-17,19-25,30,32H2,1-4H3,(H,55,61)(H,56,62)
• InChIKey: WEUHUYDDFFVFRY-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 166.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.09
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 167685816) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(OCCOCCOCCCc3cnc4c(c3)c3cccnc3n4C3CCC(=O)CC3=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The InChIKey is WEUHUYDDFFVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O8/c1-5-57(39-16-20-64-21-17-39)47-29-38(28-43(35(47)4)51(61)55-32-45-33(2)26-34(3)56-52(45)62)37-10-13-41(14-11-37)66-25-24-65-23-22-63-19-7-8-36-27-44-42-9-6-18-53-49(42)58(50(44)54-31-36)46-15-12-40(59)30-48(46)60/h6,9-11,13-14,18,26-29,31,39,46H,5,7-8,12,15-17,19-25,30,32H2,1-4H3,(H,55,61)(H,56,62).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 897.09 g/mol, XLogP of 7.71, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[3-[8-(2,4-dioxocyclohexyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]propoxy]ethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 167685816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).