7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

C26H31ClN2O7 — CID 56678598

IUPAC7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C24H29ClN2O3.C2H2O4/c25-20-7-5-19(6-8-20)24(29)11-14-27(15-12-24)13-1-2-16-30-21-9-3-18-4-10-23(28)26-22(18)17-21;3-1(4)2(5)6/h3,5-9,17,29H,1-2,4,10-16H2,(H,26,28);(H,3,4)(H,5,6)
InChIKeyIVZXOPVQHVASGJ-UHFFFAOYSA-N
MW518.99 g/mol
LogP3.52
Rot. Bonds7

About 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (PubChem CID 56678598) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
PubChem CID56678598
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C24H29ClN2O3.C2H2O4/c25-20-7-5-19(6-8-20)24(29)11-14-27(15-12-24)13-1-2-16-30-21-9-3-18-4-10-23(28)26-22(18)17-21;3-1(4)2(5)6/h3,5-9,17,29H,1-2,4,10-16H2,(H,26,28);(H,3,4)(H,5,6)
InChIKeyIVZXOPVQHVASGJ-UHFFFAOYSA-N
XLogP3.52
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The IUPAC name of 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (CID 56678598) is 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.
What is the SMILES notation for 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The canonical SMILES for 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The InChIKey is IVZXOPVQHVASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3.C2H2O4/c25-20-7-5-19(6-8-20)24(29)11-14-27(15-12-24)13-1-2-16-30-21-9-3-18-4-10-23(28)26-22(18)17-21;3-1(4)2(5)6/h3,5-9,17,29H,1-2,4,10-16H2,(H,26,28);(H,3,4)(H,5,6).
What are the key properties of 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid has a molecular weight of 518.99 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is sourced from PubChem (CID 56678598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).