6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione

C25H26N2O4 — CID 54159517

IUPAC6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(NCC(C)C(O)O)c(C)cc(c34)C2=O)c(C)c1
InChIInChI=1S/C25H26N2O4/c1-13-8-9-20(14(2)10-13)27-23(28)18-7-5-6-17-21(18)19(24(27)29)11-15(3)22(17)26-12-16(4)25(30)31/h5-11,16,25-26,30-31H,12H2,1-4H3
InChIKeyONLIGEBDCHYDBK-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.92
Rot. Bonds5

About 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione

6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 54159517) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID54159517
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(NCC(C)C(O)O)c(C)cc(c34)C2=O)c(C)c1
InChIInChI=1S/C25H26N2O4/c1-13-8-9-20(14(2)10-13)27-23(28)18-7-5-6-17-21(18)19(24(27)29)11-15(3)22(17)26-12-16(4)25(30)31/h5-11,16,25-26,30-31H,12H2,1-4H3
InChIKeyONLIGEBDCHYDBK-UHFFFAOYSA-N
XLogP3.92
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione (CID 54159517) is 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3cccc4c(NCC(C)C(O)O)c(C)cc(c34)C2=O)c(C)c1.
What is the InChIKey of 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is ONLIGEBDCHYDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-13-8-9-20(14(2)10-13)27-23(28)18-7-5-6-17-21(18)19(24(27)29)11-15(3)22(17)26-12-16(4)25(30)31/h5-11,16,25-26,30-31H,12H2,1-4H3.
What are the key properties of 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione?
6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 418.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54159517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).