(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C27H31ClNO5+ — CID 2254069

IUPAC(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C27H30ClNO5/c1-30-22-14-18-9-10-29(16-17-11-24(32-3)27(34-5)25(12-17)33-4)26(21(18)15-23(22)31-2)19-7-6-8-20(28)13-19/h6-8,11-15,26H,9-10,16H2,1-5H3/p+1/t26-/m1/s1
InChIKeyHYQRWCLPYGXIEP-AREMUKBSSA-O
MW485.00 g/mol
LogP4.11
Rot. Bonds8

About (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2254069) has the molecular formula C27H31ClNO5+ and a molecular weight of 485.00 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID2254069
Molecular FormulaC27H31ClNO5+
Molecular Weight485.00 g/mol
Exact Mass484.19
IUPAC Name(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C27H30ClNO5/c1-30-22-14-18-9-10-29(16-17-11-24(32-3)27(34-5)25(12-17)33-4)26(21(18)15-23(22)31-2)19-7-6-8-20(28)13-19/h6-8,11-15,26H,9-10,16H2,1-5H3/p+1/t26-/m1/s1
InChIKeyHYQRWCLPYGXIEP-AREMUKBSSA-O
XLogP4.11
TPSA50.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)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
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254125
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7454112
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46095359
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 27271638
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
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 174067218
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 9288728

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2254069) is (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[NH+](Cc1cc(OC)c(OC)c(OC)c1)CC2.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is HYQRWCLPYGXIEP-AREMUKBSSA-O. The full InChI is InChI=1S/C27H30ClNO5/c1-30-22-14-18-9-10-29(16-17-11-24(32-3)27(34-5)25(12-17)33-4)26(21(18)15-23(22)31-2)19-7-6-8-20(28)13-19/h6-8,11-15,26H,9-10,16H2,1-5H3/p+1/t26-/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 485.00 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2254069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).