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

C20H22N2O3 — CID 11717052

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c2ccccc12)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H22N2O3/c23-20(21-13-5-7-14-6-1-4-10-18(14)21)17-11-12-19(22(24)25)16-9-3-2-8-15(16)17/h2-3,8-9,11-12,14,18H,1,4-7,10,13H2/t14-,18+/m1/s1
InChIKeyWSUDILRLFPKISC-KDOFPFPSSA-N
MW338.41 g/mol
LogP4.54
Rot. Bonds2

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

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone (PubChem CID 11717052) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
PubChem CID11717052
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c2ccccc12)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H22N2O3/c23-20(21-13-5-7-14-6-1-4-10-18(14)21)17-11-12-19(22(24)25)16-9-3-2-8-15(16)17/h2-3,8-9,11-12,14,18H,1,4-7,10,13H2/t14-,18+/m1/s1
InChIKeyWSUDILRLFPKISC-KDOFPFPSSA-N
XLogP4.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.54
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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 58708067
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide
CID 11691513
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
CID 65319042
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
CID 58707655
3-(2-cyclohexylpyrrolidine-1-carbonyl)-1H-quinolin-4-one
CID 56818810
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 58707663
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone (CID 11717052) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])c2ccccc12)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone?
The InChIKey is WSUDILRLFPKISC-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(21-13-5-7-14-6-1-4-10-18(14)21)17-11-12-19(22(24)25)16-9-3-2-8-15(16)17/h2-3,8-9,11-12,14,18H,1,4-7,10,13H2/t14-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone is sourced from PubChem (CID 11717052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).