2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione

C28H18N4O4 — CID 178059028

IUPAC2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
SMILESCc1cccc(-c2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H18N4O4/c1-16-7-6-9-17(13-16)23-24(32-25(33)20-11-4-5-12-21(20)26(32)34)27(35)31(28(36)30-23)22-15-29-14-18-8-2-3-10-19(18)22/h2-15H,1H3,(H,30,36)
InChIKeyYCKLNECWLKTUIM-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.85
Rot. Bonds3

About 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione

2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione (PubChem CID 178059028) has the molecular formula C28H18N4O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
PubChem CID178059028
Molecular FormulaC28H18N4O4
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC Name2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
SMILESCc1cccc(-c2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H18N4O4/c1-16-7-6-9-17(13-16)23-24(32-25(33)20-11-4-5-12-21(20)26(32)34)27(35)31(28(36)30-23)22-15-29-14-18-8-2-3-10-19(18)22/h2-15H,1H3,(H,30,36)
InChIKeyYCKLNECWLKTUIM-UHFFFAOYSA-N
XLogP3.85
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione with MolForge

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Related Compounds

6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059222
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058759
3-isoquinolin-4-yl-7-naphthalen-2-yl-1H-quinazoline-2,4-dione
CID 170773945
7-(2-chlorophenyl)-3-isoquinolin-4-yl-6-methyl-1H-quinazoline-2,4-dione
CID 170772873
3-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)benzonitrile
CID 170773098
6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059143
7-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-1H-quinazoline-2,4-dione
CID 170773275
3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 170772478
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772233
7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773339
7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772694
7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773796

Frequently Asked Questions

What is the IUPAC name of 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione (CID 178059028) is 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione is Cc1cccc(-c2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione?
The InChIKey is YCKLNECWLKTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O4/c1-16-7-6-9-17(13-16)23-24(32-25(33)20-11-4-5-12-21(20)26(32)34)27(35)31(28(36)30-23)22-15-29-14-18-8-2-3-10-19(18)22/h2-15H,1H3,(H,30,36).
What are the key properties of 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione?
2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione has a molecular weight of 474.48 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 178059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).