5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one

C24H26N6O2S — CID 90691958

IUPAC5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one
SMILESO=C(CNc1[nH]c(=O)n(CCCn2ccnc2)c1-c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N6O2S/c31-21(29-11-6-18-4-1-2-5-19(18)15-29)14-26-23-22(20-7-13-33-16-20)30(24(32)27-23)10-3-9-28-12-8-25-17-28/h1-2,4-5,7-8,12-13,16-17,26H,3,6,9-11,14-15H2,(H,27,32)
InChIKeyMYWURDPFLJCAIU-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.19
Rot. Bonds8

About 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one (PubChem CID 90691958) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one.

Molecular Properties

Compound Name5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one
PubChem CID90691958
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one
SMILESO=C(CNc1[nH]c(=O)n(CCCn2ccnc2)c1-c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N6O2S/c31-21(29-11-6-18-4-1-2-5-19(18)15-29)14-26-23-22(20-7-13-33-16-20)30(24(32)27-23)10-3-9-28-12-8-25-17-28/h1-2,4-5,7-8,12-13,16-17,26H,3,6,9-11,14-15H2,(H,27,32)
InChIKeyMYWURDPFLJCAIU-UHFFFAOYSA-N
XLogP3.19
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one with MolForge

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Related Compounds

5-(benzylamino)-4-(4-hydroxyphenyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 90896095
4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one
CID 91501024
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135922898
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
5-(benzhydrylamino)-4-(hydroxymethyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 91352656
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone
CID 155958656
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129307
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one?
The IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one (CID 90691958) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one.
What is the SMILES notation for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one?
The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one is O=C(CNc1[nH]c(=O)n(CCCn2ccnc2)c1-c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one?
The InChIKey is MYWURDPFLJCAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c31-21(29-11-6-18-4-1-2-5-19(18)15-29)14-26-23-22(20-7-13-33-16-20)30(24(32)27-23)10-3-9-28-12-8-25-17-28/h1-2,4-5,7-8,12-13,16-17,26H,3,6,9-11,14-15H2,(H,27,32).
What are the key properties of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one?
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one has a molecular weight of 462.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one is sourced from PubChem (CID 90691958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).