6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline

C23H29NO4S — CID 121432704

IUPAC6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCOc1cc2c(cc1OC)C(/C=C/c1cccc(S(C)(=O)=O)c1)NCC2
InChIInChI=1S/C23H29NO4S/c1-4-5-13-28-23-15-18-11-12-24-21(20(18)16-22(23)27-2)10-9-17-7-6-8-19(14-17)29(3,25)26/h6-10,14-16,21,24H,4-5,11-13H2,1-3H3/b10-9+
InChIKeySEWQGOLVWSVKAR-MDZDMXLPSA-N
MW415.56 g/mol
LogP4.18
Rot. Bonds8

About 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline

6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121432704) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID121432704
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCOc1cc2c(cc1OC)C(/C=C/c1cccc(S(C)(=O)=O)c1)NCC2
InChIInChI=1S/C23H29NO4S/c1-4-5-13-28-23-15-18-11-12-24-21(20(18)16-22(23)27-2)10-9-17-7-6-8-19(14-17)29(3,25)26/h6-10,14-16,21,24H,4-5,11-13H2,1-3H3/b10-9+
InChIKeySEWQGOLVWSVKAR-MDZDMXLPSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 121432762
1-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dipropoxy-1,2,3,4-tetrahydroisoquinoline
CID 22158168
1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 145107025
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 22643378
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145106963

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline (CID 121432704) is 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline is CCCCOc1cc2c(cc1OC)C(/C=C/c1cccc(S(C)(=O)=O)c1)NCC2.
What is the InChIKey of 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SEWQGOLVWSVKAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-4-5-13-28-23-15-18-11-12-24-21(20(18)16-22(23)27-2)10-9-17-7-6-8-19(14-17)29(3,25)26/h6-10,14-16,21,24H,4-5,11-13H2,1-3H3/b10-9+.
What are the key properties of 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 415.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-7-methoxy-1-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).