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

C25H24N6O4 — CID 46200746

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
SMILESCc1nccn1-c1cccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H24N6O4/c1-15-26-9-10-30(15)19-4-2-3-18(12-19)28-25(35)27-13-16-5-6-20-17(11-16)14-31(24(20)34)21-7-8-22(32)29-23(21)33/h2-6,9-12,21H,7-8,13-14H2,1H3,(H2,27,28,35)(H,29,32,33)
InChIKeyIFPYUZWCTVIKCF-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.26
Rot. Bonds5

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea (PubChem CID 46200746) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
PubChem CID46200746
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
SMILESCc1nccn1-c1cccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H24N6O4/c1-15-26-9-10-30(15)19-4-2-3-18(12-19)28-25(35)27-13-16-5-6-20-17(11-16)14-31(24(20)34)21-7-8-22(32)29-23(21)33/h2-6,9-12,21H,7-8,13-14H2,1H3,(H2,27,28,35)(H,29,32,33)
InChIKeyIFPYUZWCTVIKCF-UHFFFAOYSA-N
XLogP2.26
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
CID 143987126
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea (CID 46200746) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea is Cc1nccn1-c1cccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea?
The InChIKey is IFPYUZWCTVIKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-15-26-9-10-30(15)19-4-2-3-18(12-19)28-25(35)27-13-16-5-6-20-17(11-16)14-31(24(20)34)21-7-8-22(32)29-23(21)33/h2-6,9-12,21H,7-8,13-14H2,1H3,(H2,27,28,35)(H,29,32,33).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea has a molecular weight of 472.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 46200746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).