3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C20H21N3O3 — CID 24981875

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O3/c24-20(22-12-9-15-5-1-2-6-17(15)14-22)16-7-8-18(19(13-16)23(25)26)21-10-3-4-11-21/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyGYINDGYYVYUGGZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.39
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 24981875) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID24981875
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O3/c24-20(22-12-9-15-5-1-2-6-17(15)14-22)16-7-8-18(19(13-16)23(25)26)21-10-3-4-11-21/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyGYINDGYYVYUGGZ-UHFFFAOYSA-N
XLogP3.39
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 24981875) is 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is GYINDGYYVYUGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(22-12-9-15-5-1-2-6-17(15)14-22)16-7-8-18(19(13-16)23(25)26)21-10-3-4-11-21/h1-2,5-8,13H,3-4,9-12,14H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 351.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 24981875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).