1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

C26H29NO3 — CID 42598725

IUPAC1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C26H29NO3/c1-28-25-18-21-13-14-27(15-16-30-22-11-7-4-8-12-22)24(23(21)19-26(25)29-2)17-20-9-5-3-6-10-20/h3-12,18-19,24H,13-17H2,1-2H3
InChIKeyIJVJOLCGXLUUQP-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.92
Rot. Bonds8

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

1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 42598725) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID42598725
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C26H29NO3/c1-28-25-18-21-13-14-27(15-16-30-22-11-7-4-8-12-22)24(23(21)19-26(25)29-2)17-20-9-5-3-6-10-20/h3-12,18-19,24H,13-17H2,1-2H3
InChIKeyIJVJOLCGXLUUQP-UHFFFAOYSA-N
XLogP4.92
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 42598725) is 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOc1ccccc1)CC2.
What is the InChIKey of 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is IJVJOLCGXLUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-28-25-18-21-13-14-27(15-16-30-22-11-7-4-8-12-22)24(23(21)19-26(25)29-2)17-20-9-5-3-6-10-20/h3-12,18-19,24H,13-17H2,1-2H3.
What are the key properties of 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 403.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42598725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).