(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C15H20N2O3 — CID 7431201

IUPAC(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO=[N+]([O-])c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/t13-,14-,15+/m1/s1
InChIKeyXGNLARVGWABFDM-KFWWJZLASA-N
MW276.34 g/mol
LogP2.55
Rot. Bonds2

About (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 7431201) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID7431201
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO=[N+]([O-])c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/t13-,14-,15+/m1/s1
InChIKeyXGNLARVGWABFDM-KFWWJZLASA-N
XLogP2.55
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.55
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

(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804
1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3791488
1-naphthalen-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 11836475
(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 40823192
(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7336745
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
4,8-bis(4-nitrophenyl)-3,4,4a,5,6,7,7a,8,9,11-decahydro-1H-pyrimido[5,4-i]quinazoline-2,10-dione
CID 23657517
1-(2,3-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6456030
(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51427393
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
CID 23240975
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 7431201) is (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is O=[N+]([O-])c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1.
What is the InChIKey of (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is XGNLARVGWABFDM-KFWWJZLASA-N. The full InChI is InChI=1S/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/t13-,14-,15+/m1/s1.
What are the key properties of (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 276.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 7431201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).