5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

C25H25N3O4 — CID 22623958

IUPAC5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c3c(cccc3c1N1CCN(C)CC1)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C25H25N3O4/c1-26-11-13-27(14-12-26)23-18-9-6-10-19-22(18)20(15-21(23)31-2)25(30)28(24(19)29)32-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3
InChIKeyCYPNKRGMOWNFCI-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.33
Rot. Bonds5

About 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 22623958) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
PubChem CID22623958
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c3c(cccc3c1N1CCN(C)CC1)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C25H25N3O4/c1-26-11-13-27(14-12-26)23-18-9-6-10-19-22(18)20(15-21(23)31-2)25(30)28(24(19)29)32-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3
InChIKeyCYPNKRGMOWNFCI-UHFFFAOYSA-N
XLogP3.33
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.33
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 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (CID 22623958) is 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is COc1cc2c3c(cccc3c1N1CCN(C)CC1)C(=O)N(OCc1ccccc1)C2=O.
What is the InChIKey of 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is CYPNKRGMOWNFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-26-11-13-27(14-12-26)23-18-9-6-10-19-22(18)20(15-21(23)31-2)25(30)28(24(19)29)32-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 431.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 22623958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).