1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile

C28H29N5O4 — CID 155331765

IUPAC1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile
SMILESCN(CCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C28H29N5O4/c1-32(20-7-4-18(5-8-20)28(17-29)12-13-28)15-3-2-14-30-19-6-9-21-22(16-19)27(37)33(26(21)36)23-10-11-24(34)31-25(23)35/h4-9,16,23,30H,2-3,10-15H2,1H3,(H,31,34,35)
InChIKeyRMRNXYKMEVINIV-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.97
Rot. Bonds9

About 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile

1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155331765) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile
PubChem CID155331765
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile
SMILESCN(CCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C28H29N5O4/c1-32(20-7-4-18(5-8-20)28(17-29)12-13-28)15-3-2-14-30-19-6-9-21-22(16-19)27(37)33(26(21)36)23-10-11-24(34)31-25(23)35/h4-9,16,23,30H,2-3,10-15H2,1H3,(H,31,34,35)
InChIKeyRMRNXYKMEVINIV-UHFFFAOYSA-N
XLogP2.97
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile
CID 166997025
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
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
CID 155331456
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexoxy thiohypoiodite
CID 169150145
2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
CID 166994273
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile (CID 155331765) is 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile is CN(CCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is RMRNXYKMEVINIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-32(20-7-4-18(5-8-20)28(17-29)12-13-28)15-3-2-14-30-19-6-9-21-22(16-19)27(37)33(26(21)36)23-10-11-24(34)31-25(23)35/h4-9,16,23,30H,2-3,10-15H2,1H3,(H,31,34,35).
What are the key properties of 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 499.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl-methylamino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155331765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).