4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H59N7O6 — CID 175298519

IUPAC4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(C)c1ccccc1CNCCCNCc1ccc(OCCCCCCCC(=O)N2CCC(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C45H59N7O6/c1-50(2)38-15-8-7-12-33(38)31-47-26-11-25-46-30-32-17-19-35(20-18-32)58-29-9-5-3-4-6-16-41(54)51-27-23-34(24-28-51)48-37-14-10-13-36-42(37)45(57)52(44(36)56)39-21-22-40(53)49-43(39)55/h7-8,10,12-15,17-20,34,39,46-48H,3-6,9,11,16,21-31H2,1-2H3,(H,49,53,55)
InChIKeyBYZKNKXIRDAWJO-UHFFFAOYSA-N
MW794.01 g/mol
LogP5.25
Rot. Bonds21

About 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175298519) has the molecular formula C45H59N7O6 and a molecular weight of 794.01 g/mol. Its IUPAC name is 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID175298519
Molecular FormulaC45H59N7O6
Molecular Weight794.01 g/mol
Exact Mass793.45
IUPAC Name4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(C)c1ccccc1CNCCCNCc1ccc(OCCCCCCCC(=O)N2CCC(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C45H59N7O6/c1-50(2)38-15-8-7-12-33(38)31-47-26-11-25-46-30-32-17-19-35(20-18-32)58-29-9-5-3-4-6-16-41(54)51-27-23-34(24-28-51)48-37-14-10-13-36-42(37)45(57)52(44(36)56)39-21-22-40(53)49-43(39)55/h7-8,10,12-15,17-20,34,39,46-48H,3-6,9,11,16,21-31H2,1-2H3,(H,49,53,55)
InChIKeyBYZKNKXIRDAWJO-UHFFFAOYSA-N
XLogP5.25
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]butylcarbamic acid
CID 166772056
2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-(4-propylpiperazin-1-yl)propyl]amino]isoindole-1,3-dione
CID 149239463
4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175019212
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 146485021
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione
CID 175840433
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide
CID 178099817
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclodecane-1-carboxylic acid
CID 167036686
2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
CID 166426985

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175298519) is 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(C)c1ccccc1CNCCCNCc1ccc(OCCCCCCCC(=O)N2CCC(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BYZKNKXIRDAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O6/c1-50(2)38-15-8-7-12-33(38)31-47-26-11-25-46-30-32-17-19-35(20-18-32)58-29-9-5-3-4-6-16-41(54)51-27-23-34(24-28-51)48-37-14-10-13-36-42(37)45(57)52(44(36)56)39-21-22-40(53)49-43(39)55/h7-8,10,12-15,17-20,34,39,46-48H,3-6,9,11,16,21-31H2,1-2H3,(H,49,53,55).
What are the key properties of 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 794.01 g/mol, XLogP of 5.25, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175298519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).