1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one

C23H29N3O4S — CID 139526832

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one
SMILESCS(=O)(=O)c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C23H29N3O4S/c1-31(29,30)22-8-6-18(7-9-22)14-25-12-13-26(23(25)28)17-21(27)16-24-11-10-19-4-2-3-5-20(19)15-24/h2-9,21,27H,10-17H2,1H3/t21-/m1/s1
InChIKeyACMUUVXHBJKNMB-OAQYLSRUSA-N
MW443.57 g/mol
LogP1.75
Rot. Bonds7

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one (PubChem CID 139526832) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one
PubChem CID139526832
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one
SMILESCS(=O)(=O)c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C23H29N3O4S/c1-31(29,30)22-8-6-18(7-9-22)14-25-12-13-26(23(25)28)17-21(27)16-24-11-10-19-4-2-3-5-20(19)15-24/h2-9,21,27H,10-17H2,1H3/t21-/m1/s1
InChIKeyACMUUVXHBJKNMB-OAQYLSRUSA-N
XLogP1.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one (CID 139526832) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one is CS(=O)(=O)c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one?
The InChIKey is ACMUUVXHBJKNMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-31(29,30)22-8-6-18(7-9-22)14-25-12-13-26(23(25)28)17-21(27)16-24-11-10-19-4-2-3-5-20(19)15-24/h2-9,21,27H,10-17H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one has a molecular weight of 443.57 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 139526832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).