(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C23H28N3O2+ — CID 7994046

IUPAC(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCCc2ccccc21)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18(22(27)26-13-7-11-19-8-5-6-12-21(19)26)24-14-16-25(17-15-24)23(28)20-9-3-2-4-10-20/h2-6,8-10,12,18H,7,11,13-17H2,1H3/p+1/t18-/m0/s1
InChIKeyPAIMRRGAIHKQKM-SFHVURJKSA-O
MW378.50 g/mol
LogP1.40
Rot. Bonds3

About (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 7994046) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID7994046
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCCc2ccccc21)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18(22(27)26-13-7-11-19-8-5-6-12-21(19)26)24-14-16-25(17-15-24)23(28)20-9-3-2-4-10-20/h2-6,8-10,12,18H,7,11,13-17H2,1H3/p+1/t18-/m0/s1
InChIKeyPAIMRRGAIHKQKM-SFHVURJKSA-O
XLogP1.40
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994047
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 2439042
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 42903277
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536652
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 18134740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 7994046) is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCCc2ccccc21)[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is PAIMRRGAIHKQKM-SFHVURJKSA-O. The full InChI is InChI=1S/C23H27N3O2/c1-18(22(27)26-13-7-11-19-8-5-6-12-21(19)26)24-14-16-25(17-15-24)23(28)20-9-3-2-4-10-20/h2-6,8-10,12,18H,7,11,13-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 378.50 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 7994046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).