3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N6O3 — CID 167715080

IUPAC3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCn1cc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C20H24N6O3/c21-6-1-7-25-12-15(10-23-25)22-9-13-2-3-16-14(8-13)11-26(20(16)29)17-4-5-18(27)24-19(17)28/h2-3,8,10,12,17,22H,1,4-7,9,11,21H2,(H,24,27,28)
InChIKeyQLEZXYWQQWXLSS-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.61
Rot. Bonds7

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

3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715080) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167715080
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCn1cc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C20H24N6O3/c21-6-1-7-25-12-15(10-23-25)22-9-13-2-3-16-14(8-13)11-26(20(16)29)17-4-5-18(27)24-19(17)28/h2-3,8,10,12,17,22H,1,4-7,9,11,21H2,(H,24,27,28)
InChIKeyQLEZXYWQQWXLSS-UHFFFAOYSA-N
XLogP0.61
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718506
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715080) is 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCCn1cc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1.
What is the InChIKey of 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QLEZXYWQQWXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c21-6-1-7-25-12-15(10-23-25)22-9-13-2-3-16-14(8-13)11-26(20(16)29)17-4-5-18(27)24-19(17)28/h2-3,8,10,12,17,22H,1,4-7,9,11,21H2,(H,24,27,28).
What are the key properties of 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.45 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).