3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane

C88H97F9N12O11 — CID 160628262

IUPAC3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
SMILESC.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.NCCCCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C43H44F4N6O5.C22H17F4N3O3.C21H29N3O3.CH3F.CH4/c1-48-38-30-20-29(33(43(45,46)47)21-35(30)50-22-31(38)40(56)51-26-13-14-26)25-12-15-28(34(44)19-25)39(55)49-18-7-5-3-2-4-6-9-24-10-8-11-27-32(24)23-53(42(27)58)36-16-17-37(54)52-41(36)57;1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11;22-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-24(21(16)27)18-11-12-19(25)23-20(18)26;1-2;/h8,10-12,15,19-22,26,36H,2-7,9,13-14,16-18,23H2,1H3,(H,48,50)(H,49,55)(H,51,56)(H,52,54,57);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);7,9-10,18H,1-6,8,11-14,22H2,(H,23,25,26);1H3;1H4/i;;;1D;
InChIKeyRHOYLBVCDMHSPY-JLMMQWLNSA-N
MW1670.81 g/mol
LogP15.27
Rot. Bonds29

About 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane

3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane (PubChem CID 160628262) has the molecular formula C88H97F9N12O11 and a molecular weight of 1670.81 g/mol. Its IUPAC name is 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane.

Molecular Properties

Compound Name3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
PubChem CID160628262
Molecular FormulaC88H97F9N12O11
Molecular Weight1670.81 g/mol
Exact Mass1669.73
IUPAC Name3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
SMILESC.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.NCCCCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C43H44F4N6O5.C22H17F4N3O3.C21H29N3O3.CH3F.CH4/c1-48-38-30-20-29(33(43(45,46)47)21-35(30)50-22-31(38)40(56)51-26-13-14-26)25-12-15-28(34(44)19-25)39(55)49-18-7-5-3-2-4-6-9-24-10-8-11-27-32(24)23-53(42(27)58)36-16-17-37(54)52-41(36)57;1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11;22-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-24(21(16)27)18-11-12-19(25)23-20(18)26;1-2;/h8,10-12,15,19-22,26,36H,2-7,9,13-14,16-18,23H2,1H3,(H,48,50)(H,49,55)(H,51,56)(H,52,54,57);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);7,9-10,18H,1-6,8,11-14,22H2,(H,23,25,26);1H3;1H4/i;;;1D;
InChIKeyRHOYLBVCDMHSPY-JLMMQWLNSA-N
XLogP15.27
TPSA333.42 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001670.81
LogP ≤ 515.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane with MolForge

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Related Compounds

US20240423977, Example I-48
CID 175664392
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306592
(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615040
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 147107138
N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 149169946
N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 150707886
N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 150732986
N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 150898793
N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 152603770
4-anilino-N-cyclopropyl-6-[4-[1-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]ethyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide
CID 153542738
4-anilino-N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide
CID 153542810
N-cyclopropyl-6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 153542824

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?
The IUPAC name of 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane (CID 160628262) is 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane.
What is the SMILES notation for 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?
The canonical SMILES for 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane is C.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.NCCCCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?
The InChIKey is RHOYLBVCDMHSPY-JLMMQWLNSA-N. The full InChI is InChI=1S/C43H44F4N6O5.C22H17F4N3O3.C21H29N3O3.CH3F.CH4/c1-48-38-30-20-29(33(43(45,46)47)21-35(30)50-22-31(38)40(56)51-26-13-14-26)25-12-15-28(34(44)19-25)39(55)49-18-7-5-3-2-4-6-9-24-10-8-11-27-32(24)23-53(42(27)58)36-16-17-37(54)52-41(36)57;1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11;22-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-24(21(16)27)18-11-12-19(25)23-20(18)26;1-2;/h8,10-12,15,19-22,26,36H,2-7,9,13-14,16-18,23H2,1H3,(H,48,50)(H,49,55)(H,51,56)(H,52,54,57);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);7,9-10,18H,1-6,8,11-14,22H2,(H,23,25,26);1H3;1H4/i;;;1D;.
What are the key properties of 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?
3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane has a molecular weight of 1670.81 g/mol, XLogP of 15.27, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane is sourced from PubChem (CID 160628262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).