(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C22H20N2O6S — CID 58955005

IUPAC(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@@H]3C(=O)O)cn2)cc1
InChIInChI=1S/C22H20N2O6S/c1-29-16-6-8-17(9-7-16)30-20-11-10-18(14-23-20)31(27,28)24-13-12-15-4-2-3-5-19(15)21(24)22(25)26/h2-11,14,21H,12-13H2,1H3,(H,25,26)/t21-/m1/s1
InChIKeyNCPJAKOBCIKYPT-OAQYLSRUSA-N
MW440.48 g/mol
LogP3.26
Rot. Bonds6

About (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955005) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955005
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@@H]3C(=O)O)cn2)cc1
InChIInChI=1S/C22H20N2O6S/c1-29-16-6-8-17(9-7-16)30-20-11-10-18(14-23-20)31(27,28)24-13-12-15-4-2-3-5-19(15)21(24)22(25)26/h2-11,14,21H,12-13H2,1H3,(H,25,26)/t21-/m1/s1
InChIKeyNCPJAKOBCIKYPT-OAQYLSRUSA-N
XLogP3.26
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-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

2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 143162066
[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87794286
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440532
(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58955057
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 114805857

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955005) is (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@@H]3C(=O)O)cn2)cc1.
What is the InChIKey of (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is NCPJAKOBCIKYPT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-29-16-6-8-17(9-7-16)30-20-11-10-18(14-23-20)31(27,28)24-13-12-15-4-2-3-5-19(15)21(24)22(25)26/h2-11,14,21H,12-13H2,1H3,(H,25,26)/t21-/m1/s1.
What are the key properties of (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).