1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C17H17N3O4 — CID 4818076

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c([N+](=O)[O-])n1
InChIInChI=1S/C17H17N3O4/c1-12-6-7-15(17(18-12)20(22)23)24-11-16(21)19-9-8-13-4-2-3-5-14(13)10-19/h2-7H,8-11H2,1H3
InChIKeyJDAIKOYIOSIRHK-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.26
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4818076) 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-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4818076
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c([N+](=O)[O-])n1
InChIInChI=1S/C17H17N3O4/c1-12-6-7-15(17(18-12)20(22)23)24-11-16(21)19-9-8-13-4-2-3-5-14(13)10-19/h2-7H,8-11H2,1H3
InChIKeyJDAIKOYIOSIRHK-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4818076) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is JDAIKOYIOSIRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-6-7-15(17(18-12)20(22)23)24-11-16(21)19-9-8-13-4-2-3-5-14(13)10-19/h2-7H,8-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 327.34 g/mol, XLogP of 2.26, 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-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4818076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).