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

C26H25N5O4 — CID 70944166

IUPAC3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea
SMILESCc1nccc2cc(N(C)C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ccc12
InChIInChI=1S/C26H25N5O4/c1-15-20-6-4-19(12-17(20)9-10-27-15)30(2)26(35)28-13-16-3-5-21-18(11-16)14-31(25(21)34)22-7-8-23(32)29-24(22)33/h3-6,9-12,22H,7-8,13-14H2,1-2H3,(H,28,35)(H,29,32,33)
InChIKeyCLMGKGBBTGVSGJ-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.65
Rot. Bonds4

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

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea (PubChem CID 70944166) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea.

Molecular Properties

Compound Name3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea
PubChem CID70944166
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea
SMILESCc1nccc2cc(N(C)C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ccc12
InChIInChI=1S/C26H25N5O4/c1-15-20-6-4-19(12-17(20)9-10-27-15)30(2)26(35)28-13-16-3-5-21-18(11-16)14-31(25(21)34)22-7-8-23(32)29-24(22)33/h3-6,9-12,22H,7-8,13-14H2,1-2H3,(H,28,35)(H,29,32,33)
InChIKeyCLMGKGBBTGVSGJ-UHFFFAOYSA-N
XLogP2.65
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea
CID 170194655
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
CID 46200746
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
CID 167777917
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742086
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
CID 175954652
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 150254031

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea?
The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea (CID 70944166) is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea.
What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea?
The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea is Cc1nccc2cc(N(C)C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ccc12.
What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea?
The InChIKey is CLMGKGBBTGVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-15-20-6-4-19(12-17(20)9-10-27-15)30(2)26(35)28-13-16-3-5-21-18(11-16)14-31(25(21)34)22-7-8-23(32)29-24(22)33/h3-6,9-12,22H,7-8,13-14H2,1-2H3,(H,28,35)(H,29,32,33).
What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea?
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea has a molecular weight of 471.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea is sourced from PubChem (CID 70944166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).