2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione

C27H25N3O5 — CID 2906407

IUPAC2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H25N3O5/c31-24(29-13-11-28(12-14-29)16-18-7-8-22-23(15-18)35-17-34-22)9-10-30-26(32)20-5-1-3-19-4-2-6-21(25(19)20)27(30)33/h1-8,15H,9-14,16-17H2
InChIKeyIRRQHTCHHPJKLO-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.90
Rot. Bonds5

About 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione

2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2906407) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2906407
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H25N3O5/c31-24(29-13-11-28(12-14-29)16-18-7-8-22-23(15-18)35-17-34-22)9-10-30-26(32)20-5-1-3-19-4-2-6-21(25(19)20)27(30)33/h1-8,15H,9-14,16-17H2
InChIKeyIRRQHTCHHPJKLO-UHFFFAOYSA-N
XLogP2.90
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.90
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-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione (CID 2906407) is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IRRQHTCHHPJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c31-24(29-13-11-28(12-14-29)16-18-7-8-22-23(15-18)35-17-34-22)9-10-30-26(32)20-5-1-3-19-4-2-6-21(25(19)20)27(30)33/h1-8,15H,9-14,16-17H2.
What are the key properties of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 471.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).