3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H28N6O3 — CID 167717538

IUPAC3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4ccn(CC5CCNCC5)n4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N6O3/c30-21-4-3-19(22(31)26-21)29-14-17-2-1-16(11-18(17)23(29)32)12-25-20-7-10-28(27-20)13-15-5-8-24-9-6-15/h1-2,7,10-11,15,19,24H,3-6,8-9,12-14H2,(H,25,27)(H,26,30,31)
InChIKeyYHPBNZKPQKGSMC-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.26
Rot. Bonds6

About 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717538) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717538
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4ccn(CC5CCNCC5)n4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N6O3/c30-21-4-3-19(22(31)26-21)29-14-17-2-1-16(11-18(17)23(29)32)12-25-20-7-10-28(27-20)13-15-5-8-24-9-6-15/h1-2,7,10-11,15,19,24H,3-6,8-9,12-14H2,(H,25,27)(H,26,30,31)
InChIKeyYHPBNZKPQKGSMC-UHFFFAOYSA-N
XLogP1.26
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.26
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-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[3-oxo-5-[[(4-piperidin-4-yl-1,3-oxazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738643
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724757
3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716864
3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717072
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738000
3-[5-[[(2-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735731
3-[3-oxo-5-[[(5-piperazin-1-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737360
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718380

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717538) is 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNc4ccn(CC5CCNCC5)n4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YHPBNZKPQKGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c30-21-4-3-19(22(31)26-21)29-14-17-2-1-16(11-18(17)23(29)32)12-25-20-7-10-28(27-20)13-15-5-8-24-9-6-15/h1-2,7,10-11,15,19,24H,3-6,8-9,12-14H2,(H,25,27)(H,26,30,31).
What are the key properties of 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).