[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C22H28N4O5 — CID 98363486

IUPAC[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)n1
InChIInChI=1S/C22H28N4O5/c1-3-24-14-17(26(29)30)19(23-24)21(27)25-13-12-22(28)11-7-6-9-16(22)20(25)15-8-4-5-10-18(15)31-2/h4-5,8,10,14,16,20,28H,3,6-7,9,11-13H2,1-2H3/t16-,20-,22-/m1/s1
InChIKeyARQCTSGZTDGSCV-BSLALVQMSA-N
MW428.49 g/mol
LogP3.33
Rot. Bonds5

About [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 98363486) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID98363486
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)n1
InChIInChI=1S/C22H28N4O5/c1-3-24-14-17(26(29)30)19(23-24)21(27)25-13-12-22(28)11-7-6-9-16(22)20(25)15-8-4-5-10-18(15)31-2/h4-5,8,10,14,16,20,28H,3,6-7,9,11-13H2,1-2H3/t16-,20-,22-/m1/s1
InChIKeyARQCTSGZTDGSCV-BSLALVQMSA-N
XLogP3.33
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 98363486) is [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)n1.
What is the InChIKey of [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is ARQCTSGZTDGSCV-BSLALVQMSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-3-24-14-17(26(29)30)19(23-24)21(27)25-13-12-22(28)11-7-6-9-16(22)20(25)15-8-4-5-10-18(15)31-2/h4-5,8,10,14,16,20,28H,3,6-7,9,11-13H2,1-2H3/t16-,20-,22-/m1/s1.
What are the key properties of [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 428.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 98363486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).