4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione

C21H20N2O3 — CID 71596019

IUPAC4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O3/c24-19-16-8-4-5-9-17(16)20(25)21(26)18(19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9,24H,10-14H2
InChIKeyHKUORKWVKWHZCV-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.54
Rot. Bonds3

About 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione (PubChem CID 71596019) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione
PubChem CID71596019
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O3/c24-19-16-8-4-5-9-17(16)20(25)21(26)18(19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9,24H,10-14H2
InChIKeyHKUORKWVKWHZCV-UHFFFAOYSA-N
XLogP2.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione (CID 71596019) is 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione?
The InChIKey is HKUORKWVKWHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19-16-8-4-5-9-17(16)20(25)21(26)18(19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9,24H,10-14H2.
What are the key properties of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione has a molecular weight of 348.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 71596019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).