3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H33N5O4 — CID 167737907

IUPAC3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O4/c31-20-8-7-19(22(32)28-20)30-16-18-6-4-5-17(21(18)23(30)33)15-27-25(9-2-1-3-10-25)24(34)29-13-11-26-12-14-29/h4-6,19,26-27H,1-3,7-16H2,(H,28,31,32)
InChIKeyHNCPZCXBYYDBQC-UHFFFAOYSA-N
MW467.57 g/mol
LogP0.67
Rot. Bonds5

About 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167737907) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167737907
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O4/c31-20-8-7-19(22(32)28-20)30-16-18-6-4-5-17(21(18)23(30)33)15-27-25(9-2-1-3-10-25)24(34)29-13-11-26-12-14-29/h4-6,19,26-27H,1-3,7-16H2,(H,28,31,32)
InChIKeyHNCPZCXBYYDBQC-UHFFFAOYSA-N
XLogP0.67
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
CID 167736049
3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740351
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734515
3-[4-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722344
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[3-oxo-4-[[[4-(2H-tetrazol-5-yl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725211
3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734187
3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733707
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167737907) is 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HNCPZCXBYYDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c31-20-8-7-19(22(32)28-20)30-16-18-6-4-5-17(21(18)23(30)33)15-27-25(9-2-1-3-10-25)24(34)29-13-11-26-12-14-29/h4-6,19,26-27H,1-3,7-16H2,(H,28,31,32).
What are the key properties of 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.57 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).