[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone

C16H20N2O4 — CID 1423910

IUPAC[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C16H20N2O4/c19-15(12-4-6-14(7-5-12)18(21)22)17-10-9-16(20)8-2-1-3-13(16)11-17/h4-7,13,20H,1-3,8-11H2/t13-,16+/m1/s1
InChIKeyASKYTQIXIOPGOO-CJNGLKHVSA-N
MW304.35 g/mol
LogP2.36
Rot. Bonds2

About [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone

[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 1423910) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
PubChem CID1423910
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C16H20N2O4/c19-15(12-4-6-14(7-5-12)18(21)22)17-10-9-16(20)8-2-1-3-13(16)11-17/h4-7,13,20H,1-3,8-11H2/t13-,16+/m1/s1
InChIKeyASKYTQIXIOPGOO-CJNGLKHVSA-N
XLogP2.36
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.36
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

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
CID 81107662
[(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
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate
CID 71829762
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
CID 110007829
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
CID 81095354

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone (CID 1423910) is [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is ASKYTQIXIOPGOO-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-15(12-4-6-14(7-5-12)18(21)22)17-10-9-16(20)8-2-1-3-13(16)11-17/h4-7,13,20H,1-3,8-11H2/t13-,16+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone?
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 304.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1423910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).