2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C18H26N3O4+ — CID 11931197

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-25-14-8-9-15(17(11-14)21(23)24)19-18(22)12-20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,19,22)/p+1/t13-,16-/m0/s1
InChIKeyMYWXLZRLDVHHSV-BBRMVZONSA-O
MW348.42 g/mol
LogP1.78
Rot. Bonds5

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 11931197) has the molecular formula C18H26N3O4+ and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID11931197
Molecular FormulaC18H26N3O4+
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-25-14-8-9-15(17(11-14)21(23)24)19-18(22)12-20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,19,22)/p+1/t13-,16-/m0/s1
InChIKeyMYWXLZRLDVHHSV-BBRMVZONSA-O
XLogP1.78
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930995
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9033883
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758759
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 11931197) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is MYWXLZRLDVHHSV-BBRMVZONSA-O. The full InChI is InChI=1S/C18H25N3O4/c1-25-14-8-9-15(17(11-14)21(23)24)19-18(22)12-20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,19,22)/p+1/t13-,16-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 348.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 11931197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).