6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione

C27H24N4O2 — CID 2193273

IUPAC6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
InChIInChI=1S/C27H24N4O2/c1-17-8-10-23(19-7-4-12-28-25(17)19)31-26(32)20-6-3-5-18-22(30-15-13-29(2)14-16-30)11-9-21(24(18)20)27(31)33/h3-12H,13-16H2,1-2H3
InChIKeyKDJWHOKHPCJMOT-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.25
Rot. Bonds2

About 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione

6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 2193273) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID2193273
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
InChIInChI=1S/C27H24N4O2/c1-17-8-10-23(19-7-4-12-28-25(17)19)31-26(32)20-6-3-5-18-22(30-15-13-29(2)14-16-30)11-9-21(24(18)20)27(31)33/h3-12H,13-16H2,1-2H3
InChIKeyKDJWHOKHPCJMOT-UHFFFAOYSA-N
XLogP4.25
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione (CID 2193273) is 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is KDJWHOKHPCJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-17-8-10-23(19-7-4-12-28-25(17)19)31-26(32)20-6-3-5-18-22(30-15-13-29(2)14-16-30)11-9-21(24(18)20)27(31)33/h3-12H,13-16H2,1-2H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 436.52 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-(8-methylquinolin-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2193273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).