1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one

C22H26N2O2 — CID 110290878

IUPAC1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN3CCc4ccccc4C3C2)cc1
InChIInChI=1S/C22H26N2O2/c1-26-19-9-6-17(7-10-19)8-11-22(25)24-15-14-23-13-12-18-4-2-3-5-20(18)21(23)16-24/h2-7,9-10,21H,8,11-16H2,1H3
InChIKeyCGKRLILQPXPGDL-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.07
Rot. Bonds4

About 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 110290878) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID110290878
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN3CCc4ccccc4C3C2)cc1
InChIInChI=1S/C22H26N2O2/c1-26-19-9-6-17(7-10-19)8-11-22(25)24-15-14-23-13-12-18-4-2-3-5-20(18)21(23)16-24/h2-7,9-10,21H,8,11-16H2,1H3
InChIKeyCGKRLILQPXPGDL-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
CID 110290846
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110399850
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
CID 110629480
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110399849
N-[2-(2-methoxyphenyl)ethyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629460
1-(2,3-dihydro-1H-inden-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 65446449
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
N-butan-2-yl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629459
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one (CID 110290878) is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN3CCc4ccccc4C3C2)cc1.
What is the InChIKey of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is CGKRLILQPXPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-19-9-6-17(7-10-19)8-11-22(25)24-15-14-23-13-12-18-4-2-3-5-20(18)21(23)16-24/h2-7,9-10,21H,8,11-16H2,1H3.
What are the key properties of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110290878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).