1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

C22H26N2O4S — CID 2474782

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h1-6,8-9H,7,10-17H2
InChIKeyVOIIXCMYFKIUDC-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.22
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (PubChem CID 2474782) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
PubChem CID2474782
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h1-6,8-9H,7,10-17H2
InChIKeyVOIIXCMYFKIUDC-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (CID 2474782) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The InChIKey is VOIIXCMYFKIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-22(23-12-11-19-3-1-2-4-20(19)17-23)10-7-18-5-8-21(9-6-18)29(26,27)24-13-15-28-16-14-24/h1-6,8-9H,7,10-17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 2474782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).