4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid

C26H33N5O4 — CID 177132616

IUPAC4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid
SMILESCN1CCN(c2ccc3c4c(ccc(N5CCN(C)CC5)c24)C(=O)N(CCCC(=O)O)C3=O)CC1
InChIInChI=1S/C26H33N5O4/c1-27-10-14-29(15-11-27)20-7-5-18-23-19(26(35)31(25(18)34)9-3-4-22(32)33)6-8-21(24(20)23)30-16-12-28(2)13-17-30/h5-8H,3-4,9-17H2,1-2H3,(H,32,33)
InChIKeyJHFAQAAZNDOFER-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.80
Rot. Bonds6

About 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid

4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid (PubChem CID 177132616) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid
PubChem CID177132616
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid
SMILESCN1CCN(c2ccc3c4c(ccc(N5CCN(C)CC5)c24)C(=O)N(CCCC(=O)O)C3=O)CC1
InChIInChI=1S/C26H33N5O4/c1-27-10-14-29(15-11-27)20-7-5-18-23-19(26(35)31(25(18)34)9-3-4-22(32)33)6-8-21(24(20)23)30-16-12-28(2)13-17-30/h5-8H,3-4,9-17H2,1-2H3,(H,32,33)
InChIKeyJHFAQAAZNDOFER-UHFFFAOYSA-N
XLogP1.80
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid?
The IUPAC name of 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid (CID 177132616) is 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid.
What is the SMILES notation for 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid?
The canonical SMILES for 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid is CN1CCN(c2ccc3c4c(ccc(N5CCN(C)CC5)c24)C(=O)N(CCCC(=O)O)C3=O)CC1.
What is the InChIKey of 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid?
The InChIKey is JHFAQAAZNDOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-27-10-14-29(15-11-27)20-7-5-18-23-19(26(35)31(25(18)34)9-3-4-22(32)33)6-8-21(24(20)23)30-16-12-28(2)13-17-30/h5-8H,3-4,9-17H2,1-2H3,(H,32,33).
What are the key properties of 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid?
4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid has a molecular weight of 479.58 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoic acid is sourced from PubChem (CID 177132616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).