2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione

C57H55F3N8O7 — CID 138553290

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione
SMILESCCC(C)(CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCCC(C)(C)C(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7ccncc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C57H55F3N8O7/c1-5-56(4,20-23-62-44-8-6-7-40-49(44)53(73)68(52(40)72)46-16-17-47(69)64-51(46)71)75-28-21-55(2,3)54(74)66-26-24-65(25-27-66)45-15-13-39(31-42(45)57(58,59)60)67-48(70)18-12-37-33-63-43-14-11-36(30-41(43)50(37)67)35-10-9-34-19-22-61-32-38(34)29-35/h6-15,18-19,22,29-33,46,62H,5,16-17,20-21,23-28H2,1-4H3,(H,64,69,71)
InChIKeySBZJHTUMARPAPP-UHFFFAOYSA-N
MW1021.11 g/mol
LogP8.93
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione (PubChem CID 138553290) has the molecular formula C57H55F3N8O7 and a molecular weight of 1021.11 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione
PubChem CID138553290
Molecular FormulaC57H55F3N8O7
Molecular Weight1021.11 g/mol
Exact Mass1020.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione
SMILESCCC(C)(CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCCC(C)(C)C(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7ccncc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C57H55F3N8O7/c1-5-56(4,20-23-62-44-8-6-7-40-49(44)53(73)68(52(40)72)46-16-17-47(69)64-51(46)71)75-28-21-55(2,3)54(74)66-26-24-65(25-27-66)45-15-13-39(31-42(45)57(58,59)60)67-48(70)18-12-37-33-63-43-14-11-36(30-41(43)50(37)67)35-10-9-34-19-22-61-32-38(34)29-35/h6-15,18-19,22,29-33,46,62H,5,16-17,20-21,23-28H2,1-4H3,(H,64,69,71)
InChIKeySBZJHTUMARPAPP-UHFFFAOYSA-N
XLogP8.93
TPSA176.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.11
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]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-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione (CID 138553290) is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione is CCC(C)(CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCCC(C)(C)C(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7ccncc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione?
The InChIKey is SBZJHTUMARPAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55F3N8O7/c1-5-56(4,20-23-62-44-8-6-7-40-49(44)53(73)68(52(40)72)46-16-17-47(69)64-51(46)71)75-28-21-55(2,3)54(74)66-26-24-65(25-27-66)45-15-13-39(31-42(45)57(58,59)60)67-48(70)18-12-37-33-63-43-14-11-36(30-41(43)50(37)67)35-10-9-34-19-22-61-32-38(34)29-35/h6-15,18-19,22,29-33,46,62H,5,16-17,20-21,23-28H2,1-4H3,(H,64,69,71).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione has a molecular weight of 1021.11 g/mol, XLogP of 8.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 138553290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).