2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C21H20N4O2 — CID 53372753

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN1CCN(Cc2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)CC1
InChIInChI=1S/C21H20N4O2/c1-24-8-10-25(11-9-24)12-17-22-16-7-6-15-18(19(16)23-17)21(27)14-5-3-2-4-13(14)20(15)26/h2-7H,8-12H2,1H3,(H,22,23)
InChIKeyFMYMGQTUHIDMGD-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.09
Rot. Bonds2

About 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53372753) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53372753
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN1CCN(Cc2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)CC1
InChIInChI=1S/C21H20N4O2/c1-24-8-10-25(11-9-24)12-17-22-16-7-6-15-18(19(16)23-17)21(27)14-5-3-2-4-13(14)20(15)26/h2-7H,8-12H2,1H3,(H,22,23)
InChIKeyFMYMGQTUHIDMGD-UHFFFAOYSA-N
XLogP2.09
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53372753) is 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CN1CCN(Cc2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is FMYMGQTUHIDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24-8-10-25(11-9-24)12-17-22-16-7-6-15-18(19(16)23-17)21(27)14-5-3-2-4-13(14)20(15)26/h2-7H,8-12H2,1H3,(H,22,23).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 360.42 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53372753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).