N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C46H52F3N7O7 — CID 155449250

About N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449250) has the molecular formula C46H52F3N7O7 and a molecular weight of 871.96 g/mol. Its IUPAC name is N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155449250
• Molecular Formula: C46H52F3N7O7
• Molecular Weight: 871.96 g/mol
• Exact Mass: 871.39
• IUPAC Name: N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3cn2)CC1
• InChI: InChI=1S/C46H52F3N7O7/c1-45(2,62)32-22-30-25-51-35(23-29(30)24-36(32)53-41(58)34-10-5-11-38(52-34)46(47,48)49)28-14-12-27(13-15-28)26-55(3)19-7-21-63-20-6-18-50-33-9-4-8-31-40(33)44(61)56(43(31)60)37-16-17-39(57)54-42(37)59/h4-5,8-11,22-25,27-28,37,50,62H,6-7,12-21,26H2,1-3H3,(H,53,58)(H,54,57,59)
• InChIKey: ZFARRLRNGNVQSC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.96
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449250) is N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3cn2)CC1.

What is the InChIKey of N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZFARRLRNGNVQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F3N7O7/c1-45(2,62)32-22-30-25-51-35(23-29(30)24-36(32)53-41(58)34-10-5-11-38(52-34)46(47,48)49)28-14-12-27(13-15-28)26-55(3)19-7-21-63-20-6-18-50-33-9-4-8-31-40(33)44(61)56(43(31)60)37-16-17-39(57)54-42(37)59/h4-5,8-11,22-25,27-28,37,50,62H,6-7,12-21,26H2,1-3H3,(H,53,58)(H,54,57,59).

What are the key properties of N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 871.96 g/mol, XLogP of 6.64, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).