[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

C17H22N2O3 — CID 11913502

IUPAC[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O3/c1-12-6-7-13-4-2-3-5-16(13)18(12)17(20)14-8-10-15(11-9-14)19(21)22/h8-13,16H,2-7H2,1H3/t12-,13+,16+/m1/s1
InChIKeyMOMLIPCTFFGVNI-WWGRRREGSA-N
MW302.37 g/mol
LogP3.78
Rot. Bonds2

About [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 11913502) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
PubChem CID11913502
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O3/c1-12-6-7-13-4-2-3-5-16(13)18(12)17(20)14-8-10-15(11-9-14)19(21)22/h8-13,16H,2-7H2,1H3/t12-,13+,16+/m1/s1
InChIKeyMOMLIPCTFFGVNI-WWGRRREGSA-N
XLogP3.78
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 5217331
[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168315
[(2R)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168314
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
CID 40622070
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (CID 11913502) is [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is C[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is MOMLIPCTFFGVNI-WWGRRREGSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-6-7-13-4-2-3-5-16(13)18(12)17(20)14-8-10-15(11-9-14)19(21)22/h8-13,16H,2-7H2,1H3/t12-,13+,16+/m1/s1.
What are the key properties of [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 302.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 11913502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).