1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone

C21H27N3O2 — CID 110629475

IUPAC1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)(C)C)c1C(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C21H27N3O2/c1-14-18(19(22-26-14)21(2,3)4)20(25)24-12-11-23-10-9-15-7-5-6-8-16(15)17(23)13-24/h5-8,17H,9-13H2,1-4H3
InChIKeyQLWKRRGJJRHQGY-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.34
Rot. Bonds1

About 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone

1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 110629475) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID110629475
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)(C)C)c1C(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C21H27N3O2/c1-14-18(19(22-26-14)21(2,3)4)20(25)24-12-11-23-10-9-15-7-5-6-8-16(15)17(23)13-24/h5-8,17H,9-13H2,1-4H3
InChIKeyQLWKRRGJJRHQGY-UHFFFAOYSA-N
XLogP3.34
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 78426240
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 110308683
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
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-butan-2-yl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629459
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
CID 110290846
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-pyrrol-1-ylphenyl)methanone
CID 110308682
(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110608362
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110290878
1-[4-(3-tert-butyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-3-(diethylamino)propan-1-one
CID 110611630
3-tert-butyl-5-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110609669

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone (CID 110629475) is 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone is Cc1onc(C(C)(C)C)c1C(=O)N1CCN2CCc3ccccc3C2C1.
What is the InChIKey of 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is QLWKRRGJJRHQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-18(19(22-26-14)21(2,3)4)20(25)24-12-11-23-10-9-15-7-5-6-8-16(15)17(23)13-24/h5-8,17H,9-13H2,1-4H3.
What are the key properties of 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone?
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 110629475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).