6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile

C24H22N4O2 — CID 139545674

IUPAC6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile
SMILESCC(C)N1Cc2c(C#N)cc(CC(C)N3Cc4cccc(C#N)c4C3=O)cc2C1=O
InChIInChI=1S/C24H22N4O2/c1-14(2)27-13-21-19(11-26)8-16(9-20(21)23(27)29)7-15(3)28-12-18-6-4-5-17(10-25)22(18)24(28)30/h4-6,8-9,14-15H,7,12-13H2,1-3H3
InChIKeySPACRUIFFCHQKS-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.38
Rot. Bonds4

About 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile

6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile (PubChem CID 139545674) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile
PubChem CID139545674
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile
SMILESCC(C)N1Cc2c(C#N)cc(CC(C)N3Cc4cccc(C#N)c4C3=O)cc2C1=O
InChIInChI=1S/C24H22N4O2/c1-14(2)27-13-21-19(11-26)8-16(9-20(21)23(27)29)7-15(3)28-12-18-6-4-5-17(10-25)22(18)24(28)30/h4-6,8-9,14-15H,7,12-13H2,1-3H3
InChIKeySPACRUIFFCHQKS-UHFFFAOYSA-N
XLogP3.38
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile with MolForge

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Related Compounds

4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one
CID 158631438
3-oxo-2-propan-2-yl-1H-isoindole-4-carboxylic acid
CID 45156574
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-ethyl-2-propan-2-yl-3H-isoindol-1-one
CID 71066779
6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117338410
6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117436557
6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117332427
2-propan-2-yl-1H-benzo[f]isoindol-3-one
CID 12844980
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;5-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;bis(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 158614289
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile?
The IUPAC name of 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile (CID 139545674) is 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile.
What is the SMILES notation for 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile?
The canonical SMILES for 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile is CC(C)N1Cc2c(C#N)cc(CC(C)N3Cc4cccc(C#N)c4C3=O)cc2C1=O.
What is the InChIKey of 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile?
The InChIKey is SPACRUIFFCHQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-14(2)27-13-21-19(11-26)8-16(9-20(21)23(27)29)7-15(3)28-12-18-6-4-5-17(10-25)22(18)24(28)30/h4-6,8-9,14-15H,7,12-13H2,1-3H3.
What are the key properties of 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile?
6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile is sourced from PubChem (CID 139545674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).