2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione

C49H54F3N9O5 — CID 155448979

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione
SMILESCN(CC1CCC(n2cc3cc(-c4ncc(-c5cccc(C(F)(F)F)n5)[nH]4)c(C(C)(C)O)cc3n2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C49H54F3N9O5/c1-47(2,66)34-21-37-28(20-33(34)43-53-24-38(56-43)35-7-5-9-40(55-35)49(50,51)52)26-60(58-37)31-12-10-27(11-13-31)25-59(3)30-16-18-48(19-17-30)22-29(23-48)54-36-8-4-6-32-42(36)46(65)61(45(32)64)39-14-15-41(62)57-44(39)63/h4-9,20-21,24,26-27,29-31,39,54,66H,10-19,22-23,25H2,1-3H3,(H,53,56)(H,57,62,63)
InChIKeyWYLKADXIMDJVMT-UHFFFAOYSA-N
MW906.02 g/mol
LogP8.00
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione (PubChem CID 155448979) has the molecular formula C49H54F3N9O5 and a molecular weight of 906.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione
PubChem CID155448979
Molecular FormulaC49H54F3N9O5
Molecular Weight906.02 g/mol
Exact Mass905.42
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione
SMILESCN(CC1CCC(n2cc3cc(-c4ncc(-c5cccc(C(F)(F)F)n5)[nH]4)c(C(C)(C)O)cc3n2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C49H54F3N9O5/c1-47(2,66)34-21-37-28(20-33(34)43-53-24-38(56-43)35-7-5-9-40(55-35)49(50,51)52)26-60(58-37)31-12-10-27(11-13-31)25-59(3)30-16-18-48(19-17-30)22-29(23-48)54-36-8-4-6-32-42(36)46(65)61(45(32)64)39-14-15-41(62)57-44(39)63/h4-9,20-21,24,26-27,29-31,39,54,66H,10-19,22-23,25H2,1-3H3,(H,53,56)(H,57,62,63)
InChIKeyWYLKADXIMDJVMT-UHFFFAOYSA-N
XLogP8.00
TPSA178.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.02
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione (CID 155448979) is 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione is CN(CC1CCC(n2cc3cc(-c4ncc(-c5cccc(C(F)(F)F)n5)[nH]4)c(C(C)(C)O)cc3n2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione?
The InChIKey is WYLKADXIMDJVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F3N9O5/c1-47(2,66)34-21-37-28(20-33(34)43-53-24-38(56-43)35-7-5-9-40(55-35)49(50,51)52)26-60(58-37)31-12-10-27(11-13-31)25-59(3)30-16-18-48(19-17-30)22-29(23-48)54-36-8-4-6-32-42(36)46(65)61(45(32)64)39-14-15-41(62)57-44(39)63/h4-9,20-21,24,26-27,29-31,39,54,66H,10-19,22-23,25H2,1-3H3,(H,53,56)(H,57,62,63).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione has a molecular weight of 906.02 g/mol, XLogP of 8.00, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[[4-[6-(2-hydroxypropan-2-yl)-5-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]indazol-2-yl]cyclohexyl]methyl-methylamino]spiro[3.5]nonan-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 155448979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).