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

C21H24N4O3 — CID 14762603

IUPAC3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)
InChIKeyVGFDXVSFHAMSIA-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.67
Rot. Bonds5

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

3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide (PubChem CID 14762603) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide
PubChem CID14762603
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)
InChIKeyVGFDXVSFHAMSIA-UHFFFAOYSA-N
XLogP2.67
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitrophenyl)propanamide?
The IUPAC name of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide (CID 14762603) is 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide is O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide?
The InChIKey is VGFDXVSFHAMSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26).
What are the key properties of 3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide?
3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide has a molecular weight of 380.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-nitrophenyl)propanamide is sourced from PubChem (CID 14762603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).