2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C23H33N3O2 — CID 142924961

IUPAC2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(C(=O)N3CCCC4CCCCC43)cc2)CC1
InChIInChI=1S/C23H33N3O2/c1-24-13-15-25(16-14-24)22(27)17-18-8-10-20(11-9-18)23(28)26-12-4-6-19-5-2-3-7-21(19)26/h8-11,19,21H,2-7,12-17H2,1H3
InChIKeyAHPZHRWIOXTJNR-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.80
Rot. Bonds3

About 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 142924961) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID142924961
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(C(=O)N3CCCC4CCCCC43)cc2)CC1
InChIInChI=1S/C23H33N3O2/c1-24-13-15-25(16-14-24)22(27)17-18-8-10-20(11-9-18)23(28)26-12-4-6-19-5-2-3-7-21(19)26/h8-11,19,21H,2-7,12-17H2,1H3
InChIKeyAHPZHRWIOXTJNR-UHFFFAOYSA-N
XLogP2.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 142924961) is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(C(=O)N3CCCC4CCCCC43)cc2)CC1.
What is the InChIKey of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is AHPZHRWIOXTJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-24-13-15-25(16-14-24)22(27)17-18-8-10-20(11-9-18)23(28)26-12-4-6-19-5-2-3-7-21(19)26/h8-11,19,21H,2-7,12-17H2,1H3.
What are the key properties of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 383.54 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 142924961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).