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

C21H24ClN3O — CID 14762601

IUPAC3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide
SMILESO=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O/c22-19-7-3-4-8-20(19)23-21(26)9-10-24-11-12-25-14-17-6-2-1-5-16(17)13-18(25)15-24/h1-8,18H,9-15H2,(H,23,26)
InChIKeyMYTMQSRFTOIQNT-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.41
Rot. Bonds4

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

3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide (PubChem CID 14762601) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide
PubChem CID14762601
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide
SMILESO=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O/c22-19-7-3-4-8-20(19)23-21(26)9-10-24-11-12-25-14-17-6-2-1-5-16(17)13-18(25)15-24/h1-8,18H,9-15H2,(H,23,26)
InChIKeyMYTMQSRFTOIQNT-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chlorophenyl)propanamide?
The IUPAC name of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide (CID 14762601) is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide is O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1Cl.
What is the InChIKey of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide?
The InChIKey is MYTMQSRFTOIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-19-7-3-4-8-20(19)23-21(26)9-10-24-11-12-25-14-17-6-2-1-5-16(17)13-18(25)15-24/h1-8,18H,9-15H2,(H,23,26).
What are the key properties of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide?
3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-chlorophenyl)propanamide has a molecular weight of 369.90 g/mol, XLogP of 3.41, 4 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-chlorophenyl)propanamide is sourced from PubChem (CID 14762601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).