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

C19H22N6O3 — CID 167718506

IUPAC3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(CN)c(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C19H22N6O3/c1-24-9-13(7-20)17(23-24)21-8-11-2-3-14-12(6-11)10-25(19(14)28)15-4-5-16(26)22-18(15)27/h2-3,6,9,15H,4-5,7-8,10,20H2,1H3,(H,21,23)(H,22,26,27)
InChIKeyXPEHKEGHDCDEGR-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.25
Rot. Bonds5

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

3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718506) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718506
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(CN)c(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C19H22N6O3/c1-24-9-13(7-20)17(23-24)21-8-11-2-3-14-12(6-11)10-25(19(14)28)15-4-5-16(26)22-18(15)27/h2-3,6,9,15H,4-5,7-8,10,20H2,1H3,(H,21,23)(H,22,26,27)
InChIKeyXPEHKEGHDCDEGR-UHFFFAOYSA-N
XLogP0.25
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.25
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-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742086
3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715080
3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740957
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718506) is 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(CN)c(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XPEHKEGHDCDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-24-9-13(7-20)17(23-24)21-8-11-2-3-14-12(6-11)10-25(19(14)28)15-4-5-16(26)22-18(15)27/h2-3,6,9,15H,4-5,7-8,10,20H2,1H3,(H,21,23)(H,22,26,27).
What are the key properties of 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).