2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C29H34N4O4 — CID 46083904

About 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46083904) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
• PubChem CID: 46083904
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
• SMILES: COc1cc2c(cc1OC)C1CN(C(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)CC(=O)N1CC2
• InChI: InChI=1S/C29H34N4O4/c1-29(2,3)26-15-22(33(30-26)16-19-9-7-6-8-10-19)28(35)31-17-23-21-14-25(37-5)24(36-4)13-20(21)11-12-32(23)27(34)18-31/h6-10,13-15,23H,11-12,16-18H2,1-5H3
• InChIKey: HUIIFKODPQOXIF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?

The IUPAC name of 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46083904) is 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?

The canonical SMILES for 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)C1CN(C(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)CC(=O)N1CC2.

What is the InChIKey of 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?

The InChIKey is HUIIFKODPQOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-29(2,3)26-15-22(33(30-26)16-19-9-7-6-8-10-19)28(35)31-17-23-21-14-25(37-5)24(36-4)13-20(21)11-12-32(23)27(34)18-31/h6-10,13-15,23H,11-12,16-18H2,1-5H3.

What are the key properties of 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?

2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 502.62 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46083904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).