1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C21H38BrNO4 — CID 163142926

IUPAC1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1CC(Br)C(CC2C3CC(OC)C(OC)CC3CCN2C)CC1OC
InChIInChI=1S/C21H38BrNO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h13-21H,6-12H2,1-5H3
InChIKeyIGTAELDDBRREKD-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.34
Rot. Bonds6

About 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 163142926) has the molecular formula C21H38BrNO4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID163142926
Molecular FormulaC21H38BrNO4
Molecular Weight448.44 g/mol
Exact Mass447.20
IUPAC Name1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1CC(Br)C(CC2C3CC(OC)C(OC)CC3CCN2C)CC1OC
InChIInChI=1S/C21H38BrNO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h13-21H,6-12H2,1-5H3
InChIKeyIGTAELDDBRREKD-UHFFFAOYSA-N
XLogP3.34
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 163174051
[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]methanol
CID 58778533
3-[4-[[7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde
CID 163156335
3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde
CID 163156337
3-methoxy-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
CID 164904398
(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
CID 140504074
4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol
CID 162809814
6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91536383
(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid
CID 51062041
(2R,3S)-2-(methoxymethyl)-1-methyl-3-propan-2-yloxypyrrolidine
CID 168880889
2-(methoxymethyl)-1-methyl-3-propan-2-yloxypyrrolidine
CID 168881366
4-(4-amino-3-methoxycyclohexyl)-2-methoxycyclohexan-1-amine;hydron;dichloride
CID 44557964

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 163142926) is 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is COC1CC(Br)C(CC2C3CC(OC)C(OC)CC3CCN2C)CC1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is IGTAELDDBRREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38BrNO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h13-21H,6-12H2,1-5H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 448.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 163142926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).