6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one

C28H39NO7 — CID 162648136

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one
SMILESCOc1cc2c(cc1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIInChI=1S/C28H39NO7/c1-18-24(26(34-5)28(36-7)27(35-6)25(18)33-4)21(30)11-9-8-10-13-29-14-12-19-15-22(31-2)23(32-3)16-20(19)17-29/h15-16H,8-14,17H2,1-7H3
InChIKeyRHDDAZNIYSRFOT-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.85
Rot. Bonds13

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one (PubChem CID 162648136) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one
PubChem CID162648136
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one
SMILESCOc1cc2c(cc1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIInChI=1S/C28H39NO7/c1-18-24(26(34-5)28(36-7)27(35-6)25(18)33-4)21(30)11-9-8-10-13-29-14-12-19-15-22(31-2)23(32-3)16-20(19)17-29/h15-16H,8-14,17H2,1-7H3
InChIKeyRHDDAZNIYSRFOT-UHFFFAOYSA-N
XLogP4.85
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one (CID 162648136) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one is COc1cc2c(cc1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one?
The InChIKey is RHDDAZNIYSRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7/c1-18-24(26(34-5)28(36-7)27(35-6)25(18)33-4)21(30)11-9-8-10-13-29-14-12-19-15-22(31-2)23(32-3)16-20(19)17-29/h15-16H,8-14,17H2,1-7H3.
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one has a molecular weight of 501.62 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one is sourced from PubChem (CID 162648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).