2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

C23H21N3O2 — CID 177480443

IUPAC2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2ccc3c4c(cccc24)C(=O)N(CC2=C=CC=C2)C3=O)CC1
InChIInChI=1S/C23H21N3O2/c1-24-11-13-25(14-12-24)20-10-9-19-21-17(20)7-4-8-18(21)22(27)26(23(19)28)15-16-5-2-3-6-16/h2-5,7-10H,11-15H2,1H3
InChIKeyLCBWTSBJTQDEGN-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.84
Rot. Bonds3

About 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 177480443) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID177480443
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2ccc3c4c(cccc24)C(=O)N(CC2=C=CC=C2)C3=O)CC1
InChIInChI=1S/C23H21N3O2/c1-24-11-13-25(14-12-24)20-10-9-19-21-17(20)7-4-8-18(21)22(27)26(23(19)28)15-16-5-2-3-6-16/h2-5,7-10H,11-15H2,1H3
InChIKeyLCBWTSBJTQDEGN-UHFFFAOYSA-N
XLogP2.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (CID 177480443) is 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is CN1CCN(c2ccc3c4c(cccc24)C(=O)N(CC2=C=CC=C2)C3=O)CC1.
What is the InChIKey of 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is LCBWTSBJTQDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-24-11-13-25(14-12-24)20-10-9-19-21-17(20)7-4-8-18(21)22(27)26(23(19)28)15-16-5-2-3-6-16/h2-5,7-10H,11-15H2,1H3.
What are the key properties of 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 371.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).