2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

C21H26N2O3S — CID 110629450

IUPAC2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cccc(CCS(=O)(=O)N2CCN3CCc4ccccc4C3C2)c1
InChIInChI=1S/C21H26N2O3S/c1-26-19-7-4-5-17(15-19)10-14-27(24,25)23-13-12-22-11-9-18-6-2-3-8-20(18)21(22)16-23/h2-8,15,21H,9-14,16H2,1H3
InChIKeyMQHSHDOLHBLBQQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 110629450) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID110629450
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cccc(CCS(=O)(=O)N2CCN3CCc4ccccc4C3C2)c1
InChIInChI=1S/C21H26N2O3S/c1-26-19-7-4-5-17(15-19)10-14-27(24,25)23-13-12-22-11-9-18-6-2-3-8-20(18)21(22)16-23/h2-8,15,21H,9-14,16H2,1H3
InChIKeyMQHSHDOLHBLBQQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)-4-[2-(3-methoxyphenyl)ethylsulfonyl]morpholine
CID 110609355
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110399850
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide
CID 67568380
N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylethanesulfonamide;hydrochloride
CID 67568383
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
N-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103777702
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
CID 110629480
4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 110290909
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 110629450) is 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is COc1cccc(CCS(=O)(=O)N2CCN3CCc4ccccc4C3C2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is MQHSHDOLHBLBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-26-19-7-4-5-17(15-19)10-14-27(24,25)23-13-12-22-11-9-18-6-2-3-8-20(18)21(22)16-23/h2-8,15,21H,9-14,16H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 386.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 110629450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).