2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C18H23NO7S — CID 136551493

IUPAC2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)C1CCCS1(=O)=O)CC2
InChIInChI=1S/C18H23NO7S/c1-25-14-8-11-5-6-19(18(22)16-4-3-7-27(16,23)24)13(10-17(20)21)12(11)9-15(14)26-2/h8-9,13,16H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyFXTGFGHSSOYLEZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.18
Rot. Bonds5

About 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 136551493) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID136551493
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)C1CCCS1(=O)=O)CC2
InChIInChI=1S/C18H23NO7S/c1-25-14-8-11-5-6-19(18(22)16-4-3-7-27(16,23)24)13(10-17(20)21)12(11)9-15(14)26-2/h8-9,13,16H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyFXTGFGHSSOYLEZ-UHFFFAOYSA-N
XLogP1.18
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125148184
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[6,7-dimethoxy-2-(2-methyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538423
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[2-(3-aminopyrazine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 136551493) is 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)C1CCCS1(=O)=O)CC2.
What is the InChIKey of 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is FXTGFGHSSOYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-25-14-8-11-5-6-19(18(22)16-4-3-7-27(16,23)24)13(10-17(20)21)12(11)9-15(14)26-2/h8-9,13,16H,3-7,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 136551493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).