3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H29N5O3 — CID 174283412

IUPAC3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)Cc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)cnn2C)cc1
InChIInChI=1S/C26H29N5O3/c1-29(2)14-16-4-6-17(7-5-16)24-21(13-27-30(24)3)18-8-9-20-19(12-18)15-31(26(20)34)22-10-11-23(32)28-25(22)33/h4-9,12-13,22,26,34H,10-11,14-15H2,1-3H3,(H,28,32,33)
InChIKeyUZLLNSKYUNCQTP-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.43
Rot. Bonds5

About 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 174283412) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID174283412
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)Cc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)cnn2C)cc1
InChIInChI=1S/C26H29N5O3/c1-29(2)14-16-4-6-17(7-5-16)24-21(13-27-30(24)3)18-8-9-20-19(12-18)15-31(26(20)34)22-10-11-23(32)28-25(22)33/h4-9,12-13,22,26,34H,10-11,14-15H2,1-3H3,(H,28,32,33)
InChIKeyUZLLNSKYUNCQTP-UHFFFAOYSA-N
XLogP2.43
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]-N,N-dimethylbenzamide
CID 171075823
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-(5-bromo-1-hydroxy-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 152965133
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
3-[6-[5-[3-(hydroxymethyl)-4-methylphenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075520
3-[1-hydroxy-5-(4-oxopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170564498
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577719
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075977
(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577422
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 174283412) is 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CN(C)Cc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)cnn2C)cc1.
What is the InChIKey of 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UZLLNSKYUNCQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-29(2)14-16-4-6-17(7-5-16)24-21(13-27-30(24)3)18-8-9-20-19(12-18)15-31(26(20)34)22-10-11-23(32)28-25(22)33/h4-9,12-13,22,26,34H,10-11,14-15H2,1-3H3,(H,28,32,33).
What are the key properties of 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-[(dimethylamino)methyl]phenyl]-1-methylpyrazol-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174283412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).