7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H18N2O6S — CID 122072440

IUPAC7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1nccc2c(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cccc12
InChIInChI=1S/C18H18N2O6S/c1-26-18(23)16-12-3-2-4-15(11(12)7-8-19-16)27(24,25)20-10-5-6-14(20)13(9-10)17(21)22/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H,21,22)
InChIKeyDYVNJPYIKPNSAH-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.65
Rot. Bonds4

About 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072440) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072440
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1nccc2c(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cccc12
InChIInChI=1S/C18H18N2O6S/c1-26-18(23)16-12-3-2-4-15(11(12)7-8-19-16)27(24,25)20-10-5-6-14(20)13(9-10)17(21)22/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H,21,22)
InChIKeyDYVNJPYIKPNSAH-UHFFFAOYSA-N
XLogP1.65
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072440) is 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1nccc2c(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cccc12.
What is the InChIKey of 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DYVNJPYIKPNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-26-18(23)16-12-3-2-4-15(11(12)7-8-19-16)27(24,25)20-10-5-6-14(20)13(9-10)17(21)22/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H,21,22).
What are the key properties of 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).