5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

C30H35ClN4O5 — CID 166993431

IUPAC5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(c5ccccc5Cl)CC4)cc3C2=O)C(O)N1
InChIInChI=1S/C30H35ClN4O5/c31-24-7-4-3-6-21(24)19-13-16-34(17-14-19)27(37)8-2-1-5-15-32-20-9-10-22-23(18-20)30(40)35(29(22)39)25-11-12-26(36)33-28(25)38/h3-4,6-7,9-10,18-19,25,28,32,38H,1-2,5,8,11-17H2,(H,33,36)
InChIKeyVGQYGXUBMUFPFV-UHFFFAOYSA-N
MW567.09 g/mol
LogP3.91
Rot. Bonds9

About 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166993431) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166993431
Molecular FormulaC30H35ClN4O5
Molecular Weight567.09 g/mol
Exact Mass566.23
IUPAC Name5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(c5ccccc5Cl)CC4)cc3C2=O)C(O)N1
InChIInChI=1S/C30H35ClN4O5/c31-24-7-4-3-6-21(24)19-13-16-34(17-14-19)27(37)8-2-1-5-15-32-20-9-10-22-23(18-20)30(40)35(29(22)39)25-11-12-26(36)33-28(25)38/h3-4,6-7,9-10,18-19,25,28,32,38H,1-2,5,8,11-17H2,(H,33,36)
InChIKeyVGQYGXUBMUFPFV-UHFFFAOYSA-N
XLogP3.91
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166993602
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione
CID 166995042
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-piperidin-1-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166993567
2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
CID 166994273
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166994659
2-(2,6-dioxopiperidin-3-yl)-5-[(2-oxo-2-piperidin-1-ylethyl)amino]isoindole-1,3-dione
CID 175943061
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide
CID 166132899

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 166993431) is 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(c5ccccc5Cl)CC4)cc3C2=O)C(O)N1.
What is the InChIKey of 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VGQYGXUBMUFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c31-24-7-4-3-6-21(24)19-13-16-34(17-14-19)27(37)8-2-1-5-15-32-20-9-10-22-23(18-20)30(40)35(29(22)39)25-11-12-26(36)33-28(25)38/h3-4,6-7,9-10,18-19,25,28,32,38H,1-2,5,8,11-17H2,(H,33,36).
What are the key properties of 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 567.09 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166993431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).