1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C21H23N5O2 — CID 75463072

IUPAC1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)no1
InChIInChI=1S/C21H23N5O2/c1-2-20-24-19(25-28-20)14-26-12-11-17-15(13-26)7-6-10-18(17)23-21(27)22-16-8-4-3-5-9-16/h3-10H,2,11-14H2,1H3,(H2,22,23,27)
InChIKeyUGSRNISUZUBNPG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 75463072) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID75463072
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)no1
InChIInChI=1S/C21H23N5O2/c1-2-20-24-19(25-28-20)14-26-12-11-17-15(13-26)7-6-10-18(17)23-21(27)22-16-8-4-3-5-9-16/h3-10H,2,11-14H2,1H3,(H2,22,23,27)
InChIKeyUGSRNISUZUBNPG-UHFFFAOYSA-N
XLogP3.83
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea with MolForge

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Related Compounds

1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea
CID 120751849
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 97315772
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 24959200
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 75463072) is 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is CCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)no1.
What is the InChIKey of 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is UGSRNISUZUBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-20-24-19(25-28-20)14-26-12-11-17-15(13-26)7-6-10-18(17)23-21(27)22-16-8-4-3-5-9-16/h3-10H,2,11-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 377.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 75463072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).