ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate

C17H19N3O4 — CID 133387201

IUPACethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C17H19N3O4/c1-3-24-16(21)17(2)7-9-19(11-17)14-4-5-15(20(22)23)13-10-18-8-6-12(13)14/h4-6,8,10H,3,7,9,11H2,1-2H3
InChIKeyOPWQHQZAXMOIMD-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.92
Rot. Bonds4

About ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate

ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate (PubChem CID 133387201) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
PubChem CID133387201
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C17H19N3O4/c1-3-24-16(21)17(2)7-9-19(11-17)14-4-5-15(20(22)23)13-10-18-8-6-12(13)14/h4-6,8,10H,3,7,9,11H2,1-2H3
InChIKeyOPWQHQZAXMOIMD-UHFFFAOYSA-N
XLogP2.92
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
CID 78814709
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42011122
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate (CID 133387201) is ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c3cnccc23)C1.
What is the InChIKey of ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate?
The InChIKey is OPWQHQZAXMOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-24-16(21)17(2)7-9-19(11-17)14-4-5-15(20(22)23)13-10-18-8-6-12(13)14/h4-6,8,10H,3,7,9,11H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate?
ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 133387201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).