7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid

C27H34N2O6 — CID 3060987

IUPAC7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
SMILESCN1C(=O)CCc2ccc(OCCCN3CCC(Cc4ccccc4)CC3)cc21.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-26-24-19-23(10-8-22(24)9-11-25(26)28)29-17-5-14-27-15-12-21(13-16-27)18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-8,10,19,21H,5,9,11-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyIFVGTHFTVSWJLP-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.47
Rot. Bonds7

About 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid

7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid (PubChem CID 3060987) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
PubChem CID3060987
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
SMILESCN1C(=O)CCc2ccc(OCCCN3CCC(Cc4ccccc4)CC3)cc21.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-26-24-19-23(10-8-22(24)9-11-25(26)28)29-17-5-14-27-15-12-21(13-16-27)18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-8,10,19,21H,5,9,11-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyIFVGTHFTVSWJLP-UHFFFAOYSA-N
XLogP3.47
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The IUPAC name of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid (CID 3060987) is 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid.
What is the SMILES notation for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The canonical SMILES for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid is CN1C(=O)CCc2ccc(OCCCN3CCC(Cc4ccccc4)CC3)cc21.O=C(O)C(=O)O.
What is the InChIKey of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
The InChIKey is IFVGTHFTVSWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2H2O4/c1-26-24-19-23(10-8-22(24)9-11-25(26)28)29-17-5-14-27-15-12-21(13-16-27)18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-8,10,19,21H,5,9,11-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid?
7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid is sourced from PubChem (CID 3060987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).