[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

C20H27N3O3 — CID 9225484

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27N3O3/c24-20(22-12-9-15-5-1-2-6-16(15)14-22)18-13-17(23(25)26)7-8-19(18)21-10-3-4-11-21/h7-8,13,15-16H,1-6,9-12,14H2/t15-,16+/m0/s1
InChIKeyGQBYOIPQRJQDRO-JKSUJKDBSA-N
MW357.45 g/mol
LogP3.85
Rot. Bonds3

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 9225484) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID9225484
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27N3O3/c24-20(22-12-9-15-5-1-2-6-16(15)14-22)18-13-17(23(25)26)7-8-19(18)21-10-3-4-11-21/h7-8,13,15-16H,1-6,9-12,14H2/t15-,16+/m0/s1
InChIKeyGQBYOIPQRJQDRO-JKSUJKDBSA-N
XLogP3.85
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (CID 9225484) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is GQBYOIPQRJQDRO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-20(22-12-9-15-5-1-2-6-16(15)14-22)18-13-17(23(25)26)7-8-19(18)21-10-3-4-11-21/h7-8,13,15-16H,1-6,9-12,14H2/t15-,16+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 357.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 9225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).