1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride

C31H33Cl2N5O8 — CID 158790295

IUPAC1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCC1.COC(=O)[C@@H]1CCCN1c1ncc([N+](=O)[O-])c2ccccc12.Cl.O=[N+]([O-])c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15N3O4.C9H5ClN2O2.C7H12O2.ClH/c1-22-15(19)12-7-4-8-17(12)14-11-6-3-2-5-10(11)13(9-16-14)18(20)21;10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14;1-9-7(8)6-4-2-3-5-6;/h2-3,5-6,9,12H,4,7-8H2,1H3;1-5H;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1
InChIKeyCDFOFMXLJKUZIF-JNQXMBDASA-N
MW674.54 g/mol
LogP6.85
Rot. Bonds5

About 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride

1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 158790295) has the molecular formula C31H33Cl2N5O8 and a molecular weight of 674.54 g/mol. Its IUPAC name is 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID158790295
Molecular FormulaC31H33Cl2N5O8
Molecular Weight674.54 g/mol
Exact Mass673.17
IUPAC Name1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCC1.COC(=O)[C@@H]1CCCN1c1ncc([N+](=O)[O-])c2ccccc12.Cl.O=[N+]([O-])c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15N3O4.C9H5ClN2O2.C7H12O2.ClH/c1-22-15(19)12-7-4-8-17(12)14-11-6-3-2-5-10(11)13(9-16-14)18(20)21;10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14;1-9-7(8)6-4-2-3-5-6;/h2-3,5-6,9,12H,4,7-8H2,1H3;1-5H;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1
InChIKeyCDFOFMXLJKUZIF-JNQXMBDASA-N
XLogP6.85
TPSA167.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 1-(3-chloro-2-pyridinyl)piperidine-2-carboxylate
CID 115538344
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
methyl 1-(6-amino-5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115538245
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
CID 141261528
methyl 1-(3,5-difluoro-2-pyridinyl)piperidine-2-carboxylate
CID 112676429
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
methyl 1-quinazolin-2-ylpiperidine-2-carboxylate
CID 114789710

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride (CID 158790295) is 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CCCC1.COC(=O)[C@@H]1CCCN1c1ncc([N+](=O)[O-])c2ccccc12.Cl.O=[N+]([O-])c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is CDFOFMXLJKUZIF-JNQXMBDASA-N. The full InChI is InChI=1S/C15H15N3O4.C9H5ClN2O2.C7H12O2.ClH/c1-22-15(19)12-7-4-8-17(12)14-11-6-3-2-5-10(11)13(9-16-14)18(20)21;10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14;1-9-7(8)6-4-2-3-5-6;/h2-3,5-6,9,12H,4,7-8H2,1H3;1-5H;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1.
What are the key properties of 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride?
1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 674.54 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158790295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).