2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H32N4O5S — CID 2860178

IUPAC2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C30H32N4O5S/c35-28(23-10-12-24(13-11-23)40(38,39)33-14-2-1-3-15-33)32-19-16-31(17-20-32)18-21-34-29(36)25-8-4-6-22-7-5-9-26(27(22)25)30(34)37/h4-13H,1-3,14-21H2
InChIKeyDFOSWWAVLWHXHL-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2860178) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2860178
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C30H32N4O5S/c35-28(23-10-12-24(13-11-23)40(38,39)33-14-2-1-3-15-33)32-19-16-31(17-20-32)18-21-34-29(36)25-8-4-6-22-7-5-9-26(27(22)25)30(34)37/h4-13H,1-3,14-21H2
InChIKeyDFOSWWAVLWHXHL-UHFFFAOYSA-N
XLogP3.07
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
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-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 2860178) is 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is DFOSWWAVLWHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c35-28(23-10-12-24(13-11-23)40(38,39)33-14-2-1-3-15-33)32-19-16-31(17-20-32)18-21-34-29(36)25-8-4-6-22-7-5-9-26(27(22)25)30(34)37/h4-13H,1-3,14-21H2.
What are the key properties of 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 560.68 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2860178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).