3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide

C23H29N3O — CID 14762600

IUPAC3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide
SMILESCCc1ccccc1NC(=O)CCN1CCN2Cc3ccccc3CC2C1
InChIInChI=1S/C23H29N3O/c1-2-18-7-5-6-10-22(18)24-23(27)11-12-25-13-14-26-16-20-9-4-3-8-19(20)15-21(26)17-25/h3-10,21H,2,11-17H2,1H3,(H,24,27)
InChIKeyNSYBMTDJKDYICG-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.32
Rot. Bonds5

About 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide

3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide (PubChem CID 14762600) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide
PubChem CID14762600
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide
SMILESCCc1ccccc1NC(=O)CCN1CCN2Cc3ccccc3CC2C1
InChIInChI=1S/C23H29N3O/c1-2-18-7-5-6-10-22(18)24-23(27)11-12-25-13-14-26-16-20-9-4-3-8-19(20)15-21(26)17-25/h3-10,21H,2,11-17H2,1H3,(H,24,27)
InChIKeyNSYBMTDJKDYICG-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide?
The IUPAC name of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide (CID 14762600) is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide.
What is the SMILES notation for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide?
The canonical SMILES for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1CCN2Cc3ccccc3CC2C1.
What is the InChIKey of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide?
The InChIKey is NSYBMTDJKDYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-2-18-7-5-6-10-22(18)24-23(27)11-12-25-13-14-26-16-20-9-4-3-8-19(20)15-21(26)17-25/h3-10,21H,2,11-17H2,1H3,(H,24,27).
What are the key properties of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide?
3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide has a molecular weight of 363.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 14762600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).