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

C25H31N3O4S — CID 139526831

IUPAC1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(S(=O)(=O)C3CC3)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O4S/c29-22(17-26-12-11-20-3-1-2-4-21(20)16-26)18-28-14-13-27(25(28)30)15-19-5-7-23(8-6-19)33(31,32)24-9-10-24/h1-8,22,24,29H,9-18H2/t22-/m1/s1
InChIKeyUDWLJIOTNBATOE-JOCHJYFZSA-N
MW469.61 g/mol
LogP2.28
Rot. Bonds8

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

1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139526831) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139526831
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(S(=O)(=O)C3CC3)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O4S/c29-22(17-26-12-11-20-3-1-2-4-21(20)16-26)18-28-14-13-27(25(28)30)15-19-5-7-23(8-6-19)33(31,32)24-9-10-24/h1-8,22,24,29H,9-18H2/t22-/m1/s1
InChIKeyUDWLJIOTNBATOE-JOCHJYFZSA-N
XLogP2.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139526831) is 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is O=C1N(Cc2ccc(S(=O)(=O)C3CC3)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is UDWLJIOTNBATOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-22(17-26-12-11-20-3-1-2-4-21(20)16-26)18-28-14-13-27(25(28)30)15-19-5-7-23(8-6-19)33(31,32)24-9-10-24/h1-8,22,24,29H,9-18H2/t22-/m1/s1.
What are the key properties of 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 469.61 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropylsulfonylphenyl)methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139526831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).