2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

C17H23N3O3 — CID 129147994

IUPAC2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1N)C1CN(C(C)=O)CC(=O)N1CC2(C)C
InChIInChI=1S/C17H23N3O3/c1-10(21)19-7-14-11-5-13(18)15(23-4)6-12(11)17(2,3)9-20(14)16(22)8-19/h5-6,14H,7-9,18H2,1-4H3
InChIKeyUIBDZQFYMNBFKR-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.30
Rot. Bonds1

About 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 129147994) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID129147994
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1N)C1CN(C(C)=O)CC(=O)N1CC2(C)C
InChIInChI=1S/C17H23N3O3/c1-10(21)19-7-14-11-5-13(18)15(23-4)6-12(11)17(2,3)9-20(14)16(22)8-19/h5-6,14H,7-9,18H2,1-4H3
InChIKeyUIBDZQFYMNBFKR-UHFFFAOYSA-N
XLogP1.30
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 129147994) is 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is COc1cc2c(cc1N)C1CN(C(C)=O)CC(=O)N1CC2(C)C.
What is the InChIKey of 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is UIBDZQFYMNBFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10(21)19-7-14-11-5-13(18)15(23-4)6-12(11)17(2,3)9-20(14)16(22)8-19/h5-6,14H,7-9,18H2,1-4H3.
What are the key properties of 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-10-amino-9-methoxy-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 129147994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).