6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline

C18H18N2O5 — CID 134869365

IUPAC6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline
SMILESCOc1ccc([N+](=O)[O-])c(C2=NCCc3cc(OC)c(OC)cc32)c1
InChIInChI=1S/C18H18N2O5/c1-23-12-4-5-15(20(21)22)14(9-12)18-13-10-17(25-3)16(24-2)8-11(13)6-7-19-18/h4-5,8-10H,6-7H2,1-3H3
InChIKeyOKDUOAFKJURUCB-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.01
Rot. Bonds5

About 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline

6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline (PubChem CID 134869365) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline
PubChem CID134869365
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline
SMILESCOc1ccc([N+](=O)[O-])c(C2=NCCc3cc(OC)c(OC)cc32)c1
InChIInChI=1S/C18H18N2O5/c1-23-12-4-5-15(20(21)22)14(9-12)18-13-10-17(25-3)16(24-2)8-11(13)6-7-19-18/h4-5,8-10H,6-7H2,1-3H3
InChIKeyOKDUOAFKJURUCB-UHFFFAOYSA-N
XLogP3.01
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline (CID 134869365) is 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline is COc1ccc([N+](=O)[O-])c(C2=NCCc3cc(OC)c(OC)cc32)c1.
What is the InChIKey of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline?
The InChIKey is OKDUOAFKJURUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-23-12-4-5-15(20(21)22)14(9-12)18-13-10-17(25-3)16(24-2)8-11(13)6-7-19-18/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline?
6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline has a molecular weight of 342.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 134869365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).