1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

C22H26N6O4 — CID 166425799

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H26N6O4/c1-13-15(11-25-27-13)3-2-8-23-22(32)24-10-14-4-5-16-12-28(21(31)17(16)9-14)18-6-7-19(29)26-20(18)30/h4-5,9,11,18H,2-3,6-8,10,12H2,1H3,(H,25,27)(H2,23,24,32)(H,26,29,30)
InChIKeyMBIBCLMMISPTTD-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.91
Rot. Bonds7

About 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 166425799) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID166425799
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H26N6O4/c1-13-15(11-25-27-13)3-2-8-23-22(32)24-10-14-4-5-16-12-28(21(31)17(16)9-14)18-6-7-19(29)26-20(18)30/h4-5,9,11,18H,2-3,6-8,10,12H2,1H3,(H,25,27)(H2,23,24,32)(H,26,29,30)
InChIKeyMBIBCLMMISPTTD-UHFFFAOYSA-N
XLogP0.91
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea with MolForge

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Related Compounds

3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
CID 167986460
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 167786534
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 175885219
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 166409798
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 166425784
3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[5-[[(3-amino-2,2,4,4-tetramethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718424
3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739807

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 166425799) is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is Cc1[nH]ncc1CCCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is MBIBCLMMISPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-13-15(11-25-27-13)3-2-8-23-22(32)24-10-14-4-5-16-12-28(21(31)17(16)9-14)18-6-7-19(29)26-20(18)30/h4-5,9,11,18H,2-3,6-8,10,12H2,1H3,(H,25,27)(H2,23,24,32)(H,26,29,30).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 438.49 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 166425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).