N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C49H54F3N7O6 — CID 155449223

About N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449223) has the molecular formula C49H54F3N7O6 and a molecular weight of 894.01 g/mol. Its IUPAC name is N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155449223
• Molecular Formula: C49H54F3N7O6
• Molecular Weight: 894.01 g/mol
• Exact Mass: 893.41
• IUPAC Name: N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3cn2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C49H54F3N7O6/c1-47(2,65)34-20-30-25-53-37(21-29(30)22-38(34)56-43(61)36-8-5-9-40(55-36)49(50,51)52)28-12-10-27(11-13-28)26-58(3)32-16-18-48(19-17-32)23-31(24-48)54-35-7-4-6-33-42(35)46(64)59(45(33)63)39-14-15-41(60)57-44(39)62/h4-9,20-22,25,27-28,31-32,39,54,65H,10-19,23-24,26H2,1-3H3,(H,56,61)(H,57,60,62)
• InChIKey: QOBSWEAGAGBTPG-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 173.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.01
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449223) is N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-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-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3cn2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is QOBSWEAGAGBTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F3N7O6/c1-47(2,65)34-20-30-25-53-37(21-29(30)22-38(34)56-43(61)36-8-5-9-40(55-36)49(50,51)52)28-12-10-27(11-13-28)26-58(3)32-16-18-48(19-17-32)23-31(24-48)54-35-7-4-6-33-42(35)46(64)59(45(33)63)39-14-15-41(60)57-44(39)62/h4-9,20-22,25,27-28,31-32,39,54,65H,10-19,23-24,26H2,1-3H3,(H,56,61)(H,57,60,62).

What are the key properties of N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 894.01 g/mol, XLogP of 7.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-7-(2-hydroxypropan-2-yl)isoquinolin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).