2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C24H30N4O5 — CID 166701320

IUPAC2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCCCC(=O)N3CCC(C#N)CC3)cccc2C1=O
InChIInChI=1S/C24H30N4O5/c1-26-23(31)20(6-3-13-29)28-16-19-18(24(28)32)5-2-7-21(19)33-14-4-8-22(30)27-11-9-17(15-25)10-12-27/h2,5,7,13,17,20H,3-4,6,8-12,14,16H2,1H3,(H,26,31)
InChIKeyVVNWBJXXTUSOAN-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.66
Rot. Bonds10

About 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701320) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701320
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCCCC(=O)N3CCC(C#N)CC3)cccc2C1=O
InChIInChI=1S/C24H30N4O5/c1-26-23(31)20(6-3-13-29)28-16-19-18(24(28)32)5-2-7-21(19)33-14-4-8-22(30)27-11-9-17(15-25)10-12-27/h2,5,7,13,17,20H,3-4,6,8-12,14,16H2,1H3,(H,26,31)
InChIKeyVVNWBJXXTUSOAN-UHFFFAOYSA-N
XLogP1.66
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[1-imino-2-[2-(methylamino)-6-oxohex-1-en-3-yl]-3H-isoindol-4-yl]oxy]butanoyl]piperidine-4-carbonitrile
CID 166701558
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701176
N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170121129
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825
N-methyl-5-oxo-2-[3-oxo-7-[[1-[(1S)-1-phenylethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]pentanamide
CID 166794995
N-methyl-5-oxo-2-[3-oxo-7-(propanoylamino)-1H-isoindol-2-yl]pentanamide
CID 168945434
2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166794997
fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate
CID 156868866

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701320) is 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(OCCCC(=O)N3CCC(C#N)CC3)cccc2C1=O.
What is the InChIKey of 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is VVNWBJXXTUSOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-26-23(31)20(6-3-13-29)28-16-19-18(24(28)32)5-2-7-21(19)33-14-4-8-22(30)27-11-9-17(15-25)10-12-27/h2,5,7,13,17,20H,3-4,6,8-12,14,16H2,1H3,(H,26,31).
What are the key properties of 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 454.53 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).