5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one

C24H31N2O2+ — CID 13064810

IUPAC5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESC[N+]1(CCCOc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c1-26(16-13-20(14-17-26)19-7-3-2-4-8-19)15-6-18-28-23-10-5-9-22-21(23)11-12-24(27)25-22/h2-5,7-10,20H,6,11-18H2,1H3/p+1
InChIKeyOYZXJEXMUNTLDB-UHFFFAOYSA-O
MW379.52 g/mol
LogP4.36
Rot. Bonds6

About 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one

5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 13064810) has the molecular formula C24H31N2O2+ and a molecular weight of 379.52 g/mol. Its IUPAC name is 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID13064810
Molecular FormulaC24H31N2O2+
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Name5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESC[N+]1(CCCOc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c1-26(16-13-20(14-17-26)19-7-3-2-4-8-19)15-6-18-28-23-10-5-9-22-21(23)11-12-24(27)25-22/h2-5,7-10,20H,6,11-18H2,1H3/p+1
InChIKeyOYZXJEXMUNTLDB-UHFFFAOYSA-O
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 13064810) is 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one is C[N+]1(CCCOc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1.
What is the InChIKey of 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OYZXJEXMUNTLDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O2/c1-26(16-13-20(14-17-26)19-7-3-2-4-8-19)15-6-18-28-23-10-5-9-22-21(23)11-12-24(27)25-22/h2-5,7-10,20H,6,11-18H2,1H3/p+1.
What are the key properties of 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 379.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 13064810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).