3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone

C22H26N2O5S — CID 5298329

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O5S/c1-28-18-9-10-20(29-2)21(14-18)30(26,27)24-12-5-8-19(24)22(25)23-13-11-16-6-3-4-7-17(16)15-23/h3-4,6-7,9-10,14,19H,5,8,11-13,15H2,1-2H3
InChIKeyLJKSSTZSSXLARX-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.44
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 5298329) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID5298329
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O5S/c1-28-18-9-10-20(29-2)21(14-18)30(26,27)24-12-5-8-19(24)22(25)23-13-11-16-6-3-4-7-17(16)15-23/h3-4,6-7,9-10,14,19H,5,8,11-13,15H2,1-2H3
InChIKeyLJKSSTZSSXLARX-UHFFFAOYSA-N
XLogP2.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 5298329) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone is COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is LJKSSTZSSXLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-28-18-9-10-20(29-2)21(14-18)30(26,27)24-12-5-8-19(24)22(25)23-13-11-16-6-3-4-7-17(16)15-23/h3-4,6-7,9-10,14,19H,5,8,11-13,15H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 430.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 5298329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).