[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride

C25H32ClN3O3 — CID 11134278

IUPAC[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride
SMILESCOc1cc2c(cc1C(=O)N1CCC([NH+](C)CCc3ccccc3)CC1)CCC(=O)N2.[Cl-]
InChIInChI=1S/C25H31N3O3.ClH/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2;/h3-7,16-17,20H,8-15H2,1-2H3,(H,26,29);1H
InChIKeyIWEBKFHTUSHGFK-UHFFFAOYSA-N
MW458.00 g/mol
LogP-1.05
Rot. Bonds6

About [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride

[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride (PubChem CID 11134278) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride.

Molecular Properties

Compound Name[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride
PubChem CID11134278
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride
SMILESCOc1cc2c(cc1C(=O)N1CCC([NH+](C)CCc3ccccc3)CC1)CCC(=O)N2.[Cl-]
InChIInChI=1S/C25H31N3O3.ClH/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2;/h3-7,16-17,20H,8-15H2,1-2H3,(H,26,29);1H
InChIKeyIWEBKFHTUSHGFK-UHFFFAOYSA-N
XLogP-1.05
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride?
The IUPAC name of [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride (CID 11134278) is [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride.
What is the SMILES notation for [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride?
The canonical SMILES for [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride is COc1cc2c(cc1C(=O)N1CCC([NH+](C)CCc3ccccc3)CC1)CCC(=O)N2.[Cl-].
What is the InChIKey of [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride?
The InChIKey is IWEBKFHTUSHGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.ClH/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2;/h3-7,16-17,20H,8-15H2,1-2H3,(H,26,29);1H.
What are the key properties of [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride?
[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride has a molecular weight of 458.00 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride is sourced from PubChem (CID 11134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).