1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one

C25H32N2O5 — CID 54506652

IUPAC1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
SMILESCOc1cc2c(cc1OC)C(CC(=O)CC1NCCc3cc(OC)c(OC)cc31)NCC2
InChIInChI=1S/C25H32N2O5/c1-29-22-9-15-5-7-26-20(18(15)13-24(22)31-3)11-17(28)12-21-19-14-25(32-4)23(30-2)10-16(19)6-8-27-21/h9-10,13-14,20-21,26-27H,5-8,11-12H2,1-4H3
InChIKeyYGEMHBIYRQYKKU-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.14
Rot. Bonds8

About 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one

1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one (PubChem CID 54506652) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
PubChem CID54506652
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
SMILESCOc1cc2c(cc1OC)C(CC(=O)CC1NCCc3cc(OC)c(OC)cc31)NCC2
InChIInChI=1S/C25H32N2O5/c1-29-22-9-15-5-7-26-20(18(15)13-24(22)31-3)11-17(28)12-21-19-14-25(32-4)23(30-2)10-16(19)6-8-27-21/h9-10,13-14,20-21,26-27H,5-8,11-12H2,1-4H3
InChIKeyYGEMHBIYRQYKKU-UHFFFAOYSA-N
XLogP3.14
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one with MolForge

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Related Compounds

methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
N-cyclopropyl-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509703
2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 124801047
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-propylacetamide
CID 112509705
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 102058360
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
CID 125482427
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one?
The IUPAC name of 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one (CID 54506652) is 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one is COc1cc2c(cc1OC)C(CC(=O)CC1NCCc3cc(OC)c(OC)cc31)NCC2.
What is the InChIKey of 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one?
The InChIKey is YGEMHBIYRQYKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-29-22-9-15-5-7-26-20(18(15)13-24(22)31-3)11-17(28)12-21-19-14-25(32-4)23(30-2)10-16(19)6-8-27-21/h9-10,13-14,20-21,26-27H,5-8,11-12H2,1-4H3.
What are the key properties of 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one?
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one has a molecular weight of 440.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one is sourced from PubChem (CID 54506652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).