6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

C26H28N2O6 — CID 42598724

IUPAC6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([N+](=O)[O-])c(C2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1
InChIInChI=1S/C26H28N2O6/c1-31-20-9-10-23(28(29)30)22(16-20)26-21-17-25(33-3)24(32-2)15-18(21)11-12-27(26)13-14-34-19-7-5-4-6-8-19/h4-10,15-17,26H,11-14H2,1-3H3
InChIKeyXUURCLJGCPKDLG-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.65
Rot. Bonds9

About 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 42598724) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID42598724
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([N+](=O)[O-])c(C2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1
InChIInChI=1S/C26H28N2O6/c1-31-20-9-10-23(28(29)30)22(16-20)26-21-17-25(33-3)24(32-2)15-18(21)11-12-27(26)13-14-34-19-7-5-4-6-8-19/h4-10,15-17,26H,11-14H2,1-3H3
InChIKeyXUURCLJGCPKDLG-UHFFFAOYSA-N
XLogP4.65
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598723
4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598496
7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598722
2,8-Dimethoxy-5-[4-[2-(1-piperidinyl)ethoxy]phenyl]-11,12-dihydro-6H-benzo[c]phenanthridine
CID 11071086
6,7-Dimethoxy-1-(4-nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 606153
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 2078433
6,7-Dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 2770926
2-Acetyl-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 2828612
1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598725
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598962
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598964

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 42598724) is 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is COc1ccc([N+](=O)[O-])c(C2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1.
What is the InChIKey of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XUURCLJGCPKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-31-20-9-10-23(28(29)30)22(16-20)26-21-17-25(33-3)24(32-2)15-18(21)11-12-27(26)13-14-34-19-7-5-4-6-8-19/h4-10,15-17,26H,11-14H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 464.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42598724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).