1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione

C25H31NO6 — CID 56609671

IUPAC1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)CCCCC(=O)C2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C25H31NO6/c1-29-21-10-9-17(14-22(21)30-2)19(27)7-5-6-8-20(28)25-18-15-24(32-4)23(31-3)13-16(18)11-12-26-25/h9-10,13-15,25-26H,5-8,11-12H2,1-4H3
InChIKeyPDBDJBPSAGBHEB-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.92
Rot. Bonds11

About 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione

1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione (PubChem CID 56609671) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione
PubChem CID56609671
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)CCCCC(=O)C2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C25H31NO6/c1-29-21-10-9-17(14-22(21)30-2)19(27)7-5-6-8-20(28)25-18-15-24(32-4)23(31-3)13-16(18)11-12-26-25/h9-10,13-15,25-26H,5-8,11-12H2,1-4H3
InChIKeyPDBDJBPSAGBHEB-UHFFFAOYSA-N
XLogP3.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione with MolForge

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Related Compounds

ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 102058360
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-(3,4-dimethoxyphenyl)-3-piperidin-4-yloxypropan-1-one
CID 116572273
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 141396383
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione (CID 56609671) is 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione is COc1ccc(C(=O)CCCCC(=O)C2NCCc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione?
The InChIKey is PDBDJBPSAGBHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-29-21-10-9-17(14-22(21)30-2)19(27)7-5-6-8-20(28)25-18-15-24(32-4)23(31-3)13-16(18)11-12-26-25/h9-10,13-15,25-26H,5-8,11-12H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione?
1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione has a molecular weight of 441.52 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 56609671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).