5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline

C21H21N3O4 — CID 25410129

IUPAC5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
SMILESCOc1ccc([C@H]2CCCN2c2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1
InChIInChI=1S/C21H21N3O4/c1-27-14-5-6-16(21(12-14)28-2)18-4-3-11-23(18)19-7-8-20(24(25)26)17-13-22-10-9-15(17)19/h5-10,12-13,18H,3-4,11H2,1-2H3/t18-/m1/s1
InChIKeyZWUXYDJZVSWVHE-GOSISDBHSA-N
MW379.42 g/mol
LogP4.50
Rot. Bonds5

About 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline

5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline (PubChem CID 25410129) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
PubChem CID25410129
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
SMILESCOc1ccc([C@H]2CCCN2c2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1
InChIInChI=1S/C21H21N3O4/c1-27-14-5-6-16(21(12-14)28-2)18-4-3-11-23(18)19-7-8-20(24(25)26)17-13-22-10-9-15(17)19/h5-10,12-13,18H,3-4,11H2,1-2H3/t18-/m1/s1
InChIKeyZWUXYDJZVSWVHE-GOSISDBHSA-N
XLogP4.50
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline (CID 25410129) is 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline is COc1ccc([C@H]2CCCN2c2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1.
What is the InChIKey of 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline?
The InChIKey is ZWUXYDJZVSWVHE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-14-5-6-16(21(12-14)28-2)18-4-3-11-23(18)19-7-8-20(24(25)26)17-13-22-10-9-15(17)19/h5-10,12-13,18H,3-4,11H2,1-2H3/t18-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline?
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline has a molecular weight of 379.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 25410129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).