5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline

C23H28BrNO2 — CID 16751228

IUPAC5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline
SMILESCCCCCCC1=NCCc2c1ccc(OC)c2OCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrNO2/c1-3-4-5-6-7-21-19-12-13-22(26-2)23(20(19)14-15-25-21)27-16-17-8-10-18(24)11-9-17/h8-13H,3-7,14-16H2,1-2H3
InChIKeyXLWJTOSJUHFNMJ-UHFFFAOYSA-N
MW430.39 g/mol
LogP6.35
Rot. Bonds9

About 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline

5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline (PubChem CID 16751228) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline
PubChem CID16751228
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline
SMILESCCCCCCC1=NCCc2c1ccc(OC)c2OCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrNO2/c1-3-4-5-6-7-21-19-12-13-22(26-2)23(20(19)14-15-25-21)27-16-17-8-10-18(24)11-9-17/h8-13H,3-7,14-16H2,1-2H3
InChIKeyXLWJTOSJUHFNMJ-UHFFFAOYSA-N
XLogP6.35
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline
CID 3754904
2-[(4-bromophenyl)methoxy]-1,3-dimethoxybenzene
CID 6457254
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline
CID 14240802
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91679930
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline?
The IUPAC name of 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline (CID 16751228) is 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline is CCCCCCC1=NCCc2c1ccc(OC)c2OCc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline?
The InChIKey is XLWJTOSJUHFNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-3-4-5-6-7-21-19-12-13-22(26-2)23(20(19)14-15-25-21)27-16-17-8-10-18(24)11-9-17/h8-13H,3-7,14-16H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline?
5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline has a molecular weight of 430.39 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 16751228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).