2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

C21H31N3O2 — CID 30673550

IUPAC2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCC(C)CCN1CCN(Cc2cc(=O)c3ccccc3[nH]2)C[C@@H]1CCO
InChIInChI=1S/C21H31N3O2/c1-16(2)7-9-24-11-10-23(15-18(24)8-12-25)14-17-13-21(26)19-5-3-4-6-20(19)22-17/h3-6,13,16,18,25H,7-12,14-15H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyGCWLSYBWLWUHAA-SFHVURJKSA-N
MW357.50 g/mol
LogP2.44
Rot. Bonds7

About 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 30673550) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID30673550
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCC(C)CCN1CCN(Cc2cc(=O)c3ccccc3[nH]2)C[C@@H]1CCO
InChIInChI=1S/C21H31N3O2/c1-16(2)7-9-24-11-10-23(15-18(24)8-12-25)14-17-13-21(26)19-5-3-4-6-20(19)22-17/h3-6,13,16,18,25H,7-12,14-15H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyGCWLSYBWLWUHAA-SFHVURJKSA-N
XLogP2.44
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45239360
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 30722484
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45201049
2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45175451
2-[(2R)-4-[(3-methyl-1H-indol-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 51901852
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51627138
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[(2R)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 51906736
2-[4-[(8-methoxyquinolin-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45242441

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (CID 30673550) is 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is CC(C)CCN1CCN(Cc2cc(=O)c3ccccc3[nH]2)C[C@@H]1CCO.
What is the InChIKey of 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is GCWLSYBWLWUHAA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(2)7-9-24-11-10-23(15-18(24)8-12-25)14-17-13-21(26)19-5-3-4-6-20(19)22-17/h3-6,13,16,18,25H,7-12,14-15H2,1-2H3,(H,22,26)/t18-/m0/s1.
What are the key properties of 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 357.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 30673550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).