7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine

C17H15N3O4 — CID 67404437

IUPAC7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
SMILESCOc1ccc(-c2nc(N)c3cc(OC)ccc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-23-11-5-3-10(4-6-11)15-16(20(21)22)13-8-7-12(24-2)9-14(13)17(18)19-15/h3-9H,1-2H3,(H2,18,19)
InChIKeyLRGFBGWXJDQJNK-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.41
Rot. Bonds4

About 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine

7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine (PubChem CID 67404437) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
PubChem CID67404437
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
SMILESCOc1ccc(-c2nc(N)c3cc(OC)ccc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-23-11-5-3-10(4-6-11)15-16(20(21)22)13-8-7-12(24-2)9-14(13)17(18)19-15/h3-9H,1-2H3,(H2,18,19)
InChIKeyLRGFBGWXJDQJNK-UHFFFAOYSA-N
XLogP3.41
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine (CID 67404437) is 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine is COc1ccc(-c2nc(N)c3cc(OC)ccc3c2[N+](=O)[O-])cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine?
The InChIKey is LRGFBGWXJDQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-11-5-3-10(4-6-11)15-16(20(21)22)13-8-7-12(24-2)9-14(13)17(18)19-15/h3-9H,1-2H3,(H2,18,19).
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine?
7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine has a molecular weight of 325.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine is sourced from PubChem (CID 67404437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).