1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid

C16H16N2O6S — CID 122068558

IUPAC1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nccc2c(S(=O)(=O)N3CCC(C(=O)O)C3)cccc12
InChIInChI=1S/C16H16N2O6S/c1-24-16(21)14-12-3-2-4-13(11(12)5-7-17-14)25(22,23)18-8-6-10(9-18)15(19)20/h2-5,7,10H,6,8-9H2,1H3,(H,19,20)
InChIKeyPFOLPDNLVLBQIH-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.12
Rot. Bonds4

About 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid

1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068558) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068558
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nccc2c(S(=O)(=O)N3CCC(C(=O)O)C3)cccc12
InChIInChI=1S/C16H16N2O6S/c1-24-16(21)14-12-3-2-4-13(11(12)5-7-17-14)25(22,23)18-8-6-10(9-18)15(19)20/h2-5,7,10H,6,8-9H2,1H3,(H,19,20)
InChIKeyPFOLPDNLVLBQIH-UHFFFAOYSA-N
XLogP1.12
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
CID 120715107
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068400
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-naphthalen-1-ylsulfonylazetidine-3-carboxylic acid
CID 114533548

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 122068558) is 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid is COC(=O)c1nccc2c(S(=O)(=O)N3CCC(C(=O)O)C3)cccc12.
What is the InChIKey of 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is PFOLPDNLVLBQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-24-16(21)14-12-3-2-4-13(11(12)5-7-17-14)25(22,23)18-8-6-10(9-18)15(19)20/h2-5,7,10H,6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid?
1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).