3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N6O4 — CID 167972673

IUPAC3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCC(=O)N4CCCC(c5ccn[nH]5)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O4/c30-20-7-6-19(22(32)26-20)29-13-16-15(23(29)33)4-1-5-18(16)24-11-21(31)28-10-2-3-14(12-28)17-8-9-25-27-17/h1,4-5,8-9,14,19,24H,2-3,6-7,10-13H2,(H,25,27)(H,26,30,32)
InChIKeyLBLJOLAVLXRTRA-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.99
Rot. Bonds5

About 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167972673) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167972673
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCC(=O)N4CCCC(c5ccn[nH]5)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O4/c30-20-7-6-19(22(32)26-20)29-13-16-15(23(29)33)4-1-5-18(16)24-11-21(31)28-10-2-3-14(12-28)17-8-9-25-27-17/h1,4-5,8-9,14,19,24H,2-3,6-7,10-13H2,(H,25,27)(H,26,30,32)
InChIKeyLBLJOLAVLXRTRA-UHFFFAOYSA-N
XLogP0.99
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167470395
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
3-[7-[[2-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371878
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
3-[3-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156502172
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167972673) is 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCC(=O)N4CCCC(c5ccn[nH]5)C4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LBLJOLAVLXRTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c30-20-7-6-19(22(32)26-20)29-13-16-15(23(29)33)4-1-5-18(16)24-11-21(31)28-10-2-3-14(12-28)17-8-9-25-27-17/h1,4-5,8-9,14,19,24H,2-3,6-7,10-13H2,(H,25,27)(H,26,30,32).
What are the key properties of 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167972673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).