5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid

C25H31N3O7 — CID 12899470

IUPAC5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
SMILESCN1C(=O)CCc2c(OCC(O)CN3CCN(c4ccccc4)CC3)cccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O3.C2H2O4/c1-24-21-8-5-9-22(20(21)10-11-23(24)28)29-17-19(27)16-25-12-14-26(15-13-25)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-9,19,27H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyPEGKQHZFDQQHLL-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.31
Rot. Bonds6

About 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid

5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid (PubChem CID 12899470) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid.

Molecular Properties

Compound Name5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
PubChem CID12899470
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
SMILESCN1C(=O)CCc2c(OCC(O)CN3CCN(c4ccccc4)CC3)cccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O3.C2H2O4/c1-24-21-8-5-9-22(20(21)10-11-23(24)28)29-17-19(27)16-25-12-14-26(15-13-25)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-9,19,27H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyPEGKQHZFDQQHLL-UHFFFAOYSA-N
XLogP1.31
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 24845902
1-benzyl-5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one;hydrochloride
CID 24845900
bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate
CID 57310468
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(2-butan-2-ylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807023
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
6-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-7-methoxychromen-2-one
CID 19927697
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The IUPAC name of 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid (CID 12899470) is 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid.
What is the SMILES notation for 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The canonical SMILES for 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid is CN1C(=O)CCc2c(OCC(O)CN3CCN(c4ccccc4)CC3)cccc21.O=C(O)C(=O)O.
What is the InChIKey of 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The InChIKey is PEGKQHZFDQQHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.C2H2O4/c1-24-21-8-5-9-22(20(21)10-11-23(24)28)29-17-19(27)16-25-12-14-26(15-13-25)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-9,19,27H,10-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid has a molecular weight of 485.54 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid is sourced from PubChem (CID 12899470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).