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

C24H32N4O2 — CID 139527146

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one
SMILESCN(C)c1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C24H32N4O2/c1-25(2)22-9-7-19(8-10-22)15-27-13-14-28(24(27)30)18-23(29)17-26-12-11-20-5-3-4-6-21(20)16-26/h3-10,23,29H,11-18H2,1-2H3
InChIKeyGOJPJXOCXSMUBD-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.41
Rot. Bonds7

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one (PubChem CID 139527146) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one
PubChem CID139527146
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one
SMILESCN(C)c1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C24H32N4O2/c1-25(2)22-9-7-19(8-10-22)15-27-13-14-28(24(27)30)18-23(29)17-26-12-11-20-5-3-4-6-21(20)16-26/h3-10,23,29H,11-18H2,1-2H3
InChIKeyGOJPJXOCXSMUBD-UHFFFAOYSA-N
XLogP2.41
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one with MolForge

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Related Compounds

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886168
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(p-tolyl)piperazin-2-one
CID 76684618
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
CID 76684828
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464083
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464220
1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 155543486
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886171
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[4-(dimethylamino)phenyl]piperazin-2-one
CID 76684829
US11365205, Example 33
CID 139513107
US11365205, Example 15
CID 139513118
US11365205, Example 80
CID 139513171
US11365205, Example 93
CID 139513356

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one (CID 139527146) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one is CN(C)c1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one?
The InChIKey is GOJPJXOCXSMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-25(2)22-9-7-19(8-10-22)15-27-13-14-28(24(27)30)18-23(29)17-26-12-11-20-5-3-4-6-21(20)16-26/h3-10,23,29H,11-18H2,1-2H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one has a molecular weight of 408.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(dimethylamino)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139527146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).