6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline

C18H20N2O5 — CID 2770926

IUPAC6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)NCC2
InChIInChI=1S/C18H20N2O5/c1-23-17-9-12-7-8-19-16(15(12)10-18(17)24-2)11-25-14-5-3-13(4-6-14)20(21)22/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyWMWABYMCPRZGDX-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.88
Rot. Bonds6

About 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline

6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 2770926) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID2770926
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)NCC2
InChIInChI=1S/C18H20N2O5/c1-23-17-9-12-7-8-19-16(15(12)10-18(17)24-2)11-25-14-5-3-13(4-6-14)20(21)22/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyWMWABYMCPRZGDX-UHFFFAOYSA-N
XLogP2.88
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.88
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 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 2770926) is 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)NCC2.
What is the InChIKey of 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WMWABYMCPRZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-23-17-9-12-7-8-19-16(15(12)10-18(17)24-2)11-25-14-5-3-13(4-6-14)20(21)22/h3-6,9-10,16,19H,7-8,11H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 344.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 2770926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).