4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one

C23H33N3O3 — CID 51500996

IUPAC4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one
SMILESCC(=O)N1CCCc2cc([C@H](O)CN3CCN(C4CCCCC4)C(=O)C3)ccc21
InChIInChI=1S/C23H33N3O3/c1-17(27)25-11-5-6-18-14-19(9-10-21(18)25)22(28)15-24-12-13-26(23(29)16-24)20-7-3-2-4-8-20/h9-10,14,20,22,28H,2-8,11-13,15-16H2,1H3/t22-/m1/s1
InChIKeyIUBGEZASFXNGPN-JOCHJYFZSA-N
MW399.54 g/mol
LogP2.50
Rot. Bonds4

About 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one

4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one (PubChem CID 51500996) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one
PubChem CID51500996
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one
SMILESCC(=O)N1CCCc2cc([C@H](O)CN3CCN(C4CCCCC4)C(=O)C3)ccc21
InChIInChI=1S/C23H33N3O3/c1-17(27)25-11-5-6-18-14-19(9-10-21(18)25)22(28)15-24-12-13-26(23(29)16-24)20-7-3-2-4-8-20/h9-10,14,20,22,28H,2-8,11-13,15-16H2,1H3/t22-/m1/s1
InChIKeyIUBGEZASFXNGPN-JOCHJYFZSA-N
XLogP2.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one with MolForge

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Related Compounds

1-[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965248
1-[6-[1-hydroxy-2-(3-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16672044
1-[6-[(1R)-2-(4-tert-butylpiperidin-1-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501002
1-[6-[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16677020
1-[6-[1-hydroxy-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965244
[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 46965260
[6-[(1S)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 124786858
1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 92549420
1-[6-[(1R)-1-hydroxy-2-[(3S)-3-methylpiperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 51872126
cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51501112
1-[6-(1-hydroxy-2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 46965271
1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51872122

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one?
The IUPAC name of 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one (CID 51500996) is 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one?
The canonical SMILES for 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one is CC(=O)N1CCCc2cc([C@H](O)CN3CCN(C4CCCCC4)C(=O)C3)ccc21.
What is the InChIKey of 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one?
The InChIKey is IUBGEZASFXNGPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(27)25-11-5-6-18-14-19(9-10-21(18)25)22(28)15-24-12-13-26(23(29)16-24)20-7-3-2-4-8-20/h9-10,14,20,22,28H,2-8,11-13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one?
4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one has a molecular weight of 399.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-hydroxyethyl]-1-cyclohexylpiperazin-2-one is sourced from PubChem (CID 51500996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).