2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione

C25H23N5O3 — CID 130471766

IUPAC2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2cc3[nH]c(=O)n(C)c3cc2N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H23N5O3/c1-27-9-11-29(12-10-27)20-13-18-19(28(2)25(33)26-18)14-21(20)30-23(31)16-7-3-5-15-6-4-8-17(22(15)16)24(30)32/h3-8,13-14H,9-12H2,1-2H3,(H,26,33)
InChIKeyDJMVZLNWNOKDHQ-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.57
Rot. Bonds2

About 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione

2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 130471766) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID130471766
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2cc3[nH]c(=O)n(C)c3cc2N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H23N5O3/c1-27-9-11-29(12-10-27)20-13-18-19(28(2)25(33)26-18)14-21(20)30-23(31)16-7-3-5-15-6-4-8-17(22(15)16)24(30)32/h3-8,13-14H,9-12H2,1-2H3,(H,26,33)
InChIKeyDJMVZLNWNOKDHQ-UHFFFAOYSA-N
XLogP2.57
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione (CID 130471766) is 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione is CN1CCN(c2cc3[nH]c(=O)n(C)c3cc2N2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is DJMVZLNWNOKDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-27-9-11-29(12-10-27)20-13-18-19(28(2)25(33)26-18)14-21(20)30-23(31)16-7-3-5-15-6-4-8-17(22(15)16)24(30)32/h3-8,13-14H,9-12H2,1-2H3,(H,26,33).
What are the key properties of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?
2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 441.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).