1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

C17H17N3O4 — CID 42915347

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESCC(Oc1cccnc1[N+](=O)[O-])C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N3O4/c1-12(24-15-7-4-9-18-16(15)20(22)23)17(21)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9,12H,8,10-11H2,1H3
InChIKeyGYGSJPUAAQYDKF-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.34
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (PubChem CID 42915347) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
PubChem CID42915347
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESCC(Oc1cccnc1[N+](=O)[O-])C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N3O4/c1-12(24-15-7-4-9-18-16(15)20(22)23)17(21)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9,12H,8,10-11H2,1H3
InChIKeyGYGSJPUAAQYDKF-UHFFFAOYSA-N
XLogP2.34
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one with MolForge

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2982218
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 41038632
2-[(2-nitro-3-pyridinyl)oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 18193614
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
CID 40657752
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9388808
3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one
CID 42893069
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
(2S)-1-morpholin-4-yl-2-[(2-nitro-3-pyridinyl)oxy]-2-phenylethanone
CID 40657737

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (CID 42915347) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is CC(Oc1cccnc1[N+](=O)[O-])C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The InChIKey is GYGSJPUAAQYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12(24-15-7-4-9-18-16(15)20(22)23)17(21)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one has a molecular weight of 327.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is sourced from PubChem (CID 42915347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).