1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C23H26N4O4 — CID 143902215

IUPAC1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCC(=O)C(CCC=O)N1Cc2cc(CNC(=O)Nc3cc(C)c(C)cn3)ccc2C1=O
InChIInChI=1S/C23H26N4O4/c1-14-9-21(24-11-15(14)2)26-23(31)25-12-17-6-7-19-18(10-17)13-27(22(19)30)20(16(3)29)5-4-8-28/h6-11,20H,4-5,12-13H2,1-3H3,(H2,24,25,26,31)
InChIKeyKFRHLOZVCZKCNQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.91
Rot. Bonds8

About 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 143902215) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID143902215
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCC(=O)C(CCC=O)N1Cc2cc(CNC(=O)Nc3cc(C)c(C)cn3)ccc2C1=O
InChIInChI=1S/C23H26N4O4/c1-14-9-21(24-11-15(14)2)26-23(31)25-12-17-6-7-19-18(10-17)13-27(22(19)30)20(16(3)29)5-4-8-28/h6-11,20H,4-5,12-13H2,1-3H3,(H2,24,25,26,31)
InChIKeyKFRHLOZVCZKCNQ-UHFFFAOYSA-N
XLogP2.91
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 143637992
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167232625
N-methyl-5-oxo-2-[3-oxo-5-[(propylcarbamoylamino)methyl]-1H-isoindol-2-yl]pentanamide
CID 156721862
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 166154400
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
CID 170444810
N-acetyl-2-[6-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 143638026
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
N-methyl-2-[6-(1-methyl-2-naphthalen-2-ylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 171075331

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 143902215) is 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is CC(=O)C(CCC=O)N1Cc2cc(CNC(=O)Nc3cc(C)c(C)cn3)ccc2C1=O.
What is the InChIKey of 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is KFRHLOZVCZKCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-9-21(24-11-15(14)2)26-23(31)25-12-17-6-7-19-18(10-17)13-27(22(19)30)20(16(3)29)5-4-8-28/h6-11,20H,4-5,12-13H2,1-3H3,(H2,24,25,26,31).
What are the key properties of 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 422.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 143902215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).