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

C21H39N3O — CID 60538233

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)CCN1CCN(CC(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C21H39N3O/c1-21(2,3)10-12-22-13-15-23(16-14-22)17-20(25)24-11-6-8-18-7-4-5-9-19(18)24/h18-19H,4-17H2,1-3H3
InChIKeyLJCIBGXGHYGCQN-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.22
Rot. Bonds4

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone (PubChem CID 60538233) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
PubChem CID60538233
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)CCN1CCN(CC(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C21H39N3O/c1-21(2,3)10-12-22-13-15-23(16-14-22)17-20(25)24-11-6-8-18-7-4-5-9-19(18)24/h18-19H,4-17H2,1-3H3
InChIKeyLJCIBGXGHYGCQN-UHFFFAOYSA-N
XLogP3.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-ethoxyethyl)piperazin-1-yl]ethanone
CID 95309041
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30738249
2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107225699
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618915
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8694672
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 51934783
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone (CID 60538233) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone is CC(C)(C)CCN1CCN(CC(=O)N2CCCC3CCCCC32)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone?
The InChIKey is LJCIBGXGHYGCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-21(2,3)10-12-22-13-15-23(16-14-22)17-20(25)24-11-6-8-18-7-4-5-9-19(18)24/h18-19H,4-17H2,1-3H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone has a molecular weight of 349.56 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60538233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).