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

C21H24N2O — CID 110290846

IUPAC1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C21H24N2O/c24-21(11-10-17-6-2-1-3-7-17)23-15-14-22-13-12-18-8-4-5-9-19(18)20(22)16-23/h1-9,20H,10-16H2
InChIKeyXCBDIFQOIXRXJT-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.06
Rot. Bonds3

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

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one (PubChem CID 110290846) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
PubChem CID110290846
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C21H24N2O/c24-21(11-10-17-6-2-1-3-7-17)23-15-14-22-13-12-18-8-4-5-9-19(18)20(22)16-23/h1-9,20H,10-16H2
InChIKeyXCBDIFQOIXRXJT-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one with MolForge

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Related Compounds

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110290878
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
CID 110629480
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 78426240
N-butan-2-yl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629459
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110399850
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-pyrrol-1-ylphenyl)methanone
CID 110308682
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
N-[2-(2-methoxyphenyl)ethyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629460
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one (CID 110290846) is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN2CCc3ccccc3C2C1.
What is the InChIKey of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one?
The InChIKey is XCBDIFQOIXRXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-21(11-10-17-6-2-1-3-7-17)23-15-14-22-13-12-18-8-4-5-9-19(18)20(22)16-23/h1-9,20H,10-16H2.
What are the key properties of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one?
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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-phenylpropan-1-one is sourced from PubChem (CID 110290846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).