6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline

C19H17N3O2 — CID 129320590

IUPAC6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CC[C@@H](c4ccccc4)C3)ccc2c1
InChIInChI=1S/C19H17N3O2/c23-22(24)17-7-8-18-15(12-17)6-9-19(20-18)21-11-10-16(13-21)14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2/t16-/m1/s1
InChIKeyXQQGSQMCLCJUNI-MRXNPFEDSA-N
MW319.36 g/mol
LogP4.14
Rot. Bonds3

About 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline

6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline (PubChem CID 129320590) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline.

Molecular Properties

Compound Name6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline
PubChem CID129320590
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CC[C@@H](c4ccccc4)C3)ccc2c1
InChIInChI=1S/C19H17N3O2/c23-22(24)17-7-8-18-15(12-17)6-9-19(20-18)21-11-10-16(13-21)14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2/t16-/m1/s1
InChIKeyXQQGSQMCLCJUNI-MRXNPFEDSA-N
XLogP4.14
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
CID 69058174
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678
N-methyl-1-(6-nitroquinolin-2-yl)piperidin-3-amine
CID 62545842
6-nitro-2-(3-pyridin-4-yloxypyrrolidin-1-yl)quinoline
CID 71919769
2-(4-phenylpiperidin-1-yl)quinolin-6-amine
CID 90005473
2-[1-(6-nitroquinolin-2-yl)piperidin-3-yl]oxyethanol
CID 133315162
2-(2,3-dimethylpyrrolidin-1-yl)-6-nitroquinoline
CID 133357796
(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
CID 161274784

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline?
The IUPAC name of 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline (CID 129320590) is 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline.
What is the SMILES notation for 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline?
The canonical SMILES for 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline is O=[N+]([O-])c1ccc2nc(N3CC[C@@H](c4ccccc4)C3)ccc2c1.
What is the InChIKey of 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline?
The InChIKey is XQQGSQMCLCJUNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-22(24)17-7-8-18-15(12-17)6-9-19(20-18)21-11-10-16(13-21)14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2/t16-/m1/s1.
What are the key properties of 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline?
6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline has a molecular weight of 319.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline is sourced from PubChem (CID 129320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).