(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C25H27ClNO2+ — CID 7454112

IUPAC(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1ccccc1C)CC2
InChIInChI=1S/C25H26ClNO2/c1-17-7-4-5-8-20(17)16-27-12-11-18-14-23(28-2)24(29-3)15-22(18)25(27)19-9-6-10-21(26)13-19/h4-10,13-15,25H,11-12,16H2,1-3H3/p+1/t25-/m1/s1
InChIKeyRZKZAQFHMZHYEC-RUZDIDTESA-O
MW408.95 g/mol
LogP4.40
Rot. Bonds5

About (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7454112) has the molecular formula C25H27ClNO2+ and a molecular weight of 408.95 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7454112
Molecular FormulaC25H27ClNO2+
Molecular Weight408.95 g/mol
Exact Mass408.17
IUPAC Name(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1ccccc1C)CC2
InChIInChI=1S/C25H26ClNO2/c1-17-7-4-5-8-20(17)16-27-12-11-18-14-23(28-2)24(29-3)15-22(18)25(27)19-9-6-10-21(26)13-19/h4-10,13-15,25H,11-12,16H2,1-3H3/p+1/t25-/m1/s1
InChIKeyRZKZAQFHMZHYEC-RUZDIDTESA-O
XLogP4.40
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254135
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254069
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254125
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 27271638
(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2261190

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7454112) is (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1ccccc1C)CC2.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is RZKZAQFHMZHYEC-RUZDIDTESA-O. The full InChI is InChI=1S/C25H26ClNO2/c1-17-7-4-5-8-20(17)16-27-12-11-18-14-23(28-2)24(29-3)15-22(18)25(27)19-9-6-10-21(26)13-19/h4-10,13-15,25H,11-12,16H2,1-3H3/p+1/t25-/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 408.95 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7454112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).