1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid

C28H36N4O6 — CID 90675080

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
SMILESCN(C)CCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C26H34N4O2.C2H2O4/c1-27(2)15-20-30-24-13-7-6-11-22(24)25(31)23(26(30)32)12-8-14-28-16-18-29(19-17-28)21-9-4-3-5-10-21;3-1(4)2(5)6/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIHRISBIXMDXGRF-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.15
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid

1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid (PubChem CID 90675080) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
PubChem CID90675080
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
SMILESCN(C)CCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C26H34N4O2.C2H2O4/c1-27(2)15-20-30-24-13-7-6-11-22(24)25(31)23(26(30)32)12-8-14-28-16-18-29(19-17-28)21-9-4-3-5-10-21;3-1(4)2(5)6/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIHRISBIXMDXGRF-UHFFFAOYSA-N
XLogP2.15
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid (CID 90675080) is 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid is CN(C)CCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?
The InChIKey is IHRISBIXMDXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.C2H2O4/c1-27(2)15-20-30-24-13-7-6-11-22(24)25(31)23(26(30)32)12-8-14-28-16-18-29(19-17-28)21-9-4-3-5-10-21;3-1(4)2(5)6/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?
1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid has a molecular weight of 524.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid is sourced from PubChem (CID 90675080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).