6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline

C22H25NO4S — CID 4911292

IUPAC6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc3c(c1)CCCC3)NCC2
InChIInChI=1S/C22H25NO4S/c1-26-21-12-17-9-10-23-20(19(17)13-22(21)27-2)14-28(24,25)18-8-7-15-5-3-4-6-16(15)11-18/h7-8,11-14,23H,3-6,9-10H2,1-2H3
InChIKeyBUOPOZCOLSBVMV-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.50
Rot. Bonds4

About 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline

6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline (PubChem CID 4911292) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
PubChem CID4911292
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc3c(c1)CCCC3)NCC2
InChIInChI=1S/C22H25NO4S/c1-26-21-12-17-9-10-23-20(19(17)13-22(21)27-2)14-28(24,25)18-8-7-15-5-3-4-6-16(15)11-18/h7-8,11-14,23H,3-6,9-10H2,1-2H3
InChIKeyBUOPOZCOLSBVMV-UHFFFAOYSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 4966710
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
CID 51412217
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline (CID 4911292) is 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline is COc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc3c(c1)CCCC3)NCC2.
What is the InChIKey of 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline?
The InChIKey is BUOPOZCOLSBVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-26-21-12-17-9-10-23-20(19(17)13-22(21)27-2)14-28(24,25)18-8-7-15-5-3-4-6-16(15)11-18/h7-8,11-14,23H,3-6,9-10H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline?
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline has a molecular weight of 399.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 4911292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).