2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H33N3O2 — CID 51226334

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCCC4CCCCC43)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-27-20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(26)17-25-12-4-6-18-5-2-3-7-21(18)25/h8-11,18,21H,2-7,12-17H2,1H3
InChIKeyQZRHTMPZBNRVSB-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.00
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 51226334) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID51226334
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCCC4CCCCC43)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-27-20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(26)17-25-12-4-6-18-5-2-3-7-21(18)25/h8-11,18,21H,2-7,12-17H2,1H3
InChIKeyQZRHTMPZBNRVSB-UHFFFAOYSA-N
XLogP3.00
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 92612922
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CID 109032718
N-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159295
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
CID 108952190
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 51226334) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCCC4CCCCC43)CC2)cc1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QZRHTMPZBNRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-27-20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(26)17-25-12-4-6-18-5-2-3-7-21(18)25/h8-11,18,21H,2-7,12-17H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 371.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51226334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).