2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide

C17H22ClN3O3 — CID 11940822

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H22ClN3O3/c18-15-9-14(21(23)24)5-6-16(15)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,19,22)/t12-,13+/m0/s1
InChIKeyJKDURGONBPGEFT-QWHCGFSZSA-N
MW351.83 g/mol
LogP3.70
Rot. Bonds4

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide (PubChem CID 11940822) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
PubChem CID11940822
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H22ClN3O3/c18-15-9-14(21(23)24)5-6-16(15)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,19,22)/t12-,13+/m0/s1
InChIKeyJKDURGONBPGEFT-QWHCGFSZSA-N
XLogP3.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 11940553
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-amino-2-chlorophenyl)acetamide
CID 115559008
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium
CID 8875505
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 27518345
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 124719658

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide (CID 11940822) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide is O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide?
The InChIKey is JKDURGONBPGEFT-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-15-9-14(21(23)24)5-6-16(15)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide has a molecular weight of 351.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide is sourced from PubChem (CID 11940822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).