1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C27H33N3O4 — CID 31116300

IUPAC1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCc1nc(-c3ccc(C(C)C)cc3)no1)CC2
InChIInChI=1S/C27H33N3O4/c1-5-32-23-15-21-13-14-30(17-22(21)16-24(23)33-6-2)26(31)12-11-25-28-27(29-34-25)20-9-7-19(8-10-20)18(3)4/h7-10,15-16,18H,5-6,11-14,17H2,1-4H3
InChIKeyWVUSBBDPMNEBNA-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.17
Rot. Bonds9

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 31116300) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID31116300
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCc1nc(-c3ccc(C(C)C)cc3)no1)CC2
InChIInChI=1S/C27H33N3O4/c1-5-32-23-15-21-13-14-30(17-22(21)16-24(23)33-6-2)26(31)12-11-25-28-27(29-34-25)20-9-7-19(8-10-20)18(3)4/h7-10,15-16,18H,5-6,11-14,17H2,1-4H3
InChIKeyWVUSBBDPMNEBNA-UHFFFAOYSA-N
XLogP5.17
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119517934
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
1-[3-(methylamino)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119489292
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55512703
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38031071
6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
CID 122114141

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 31116300) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CCOc1cc2c(cc1OCC)CN(C(=O)CCc1nc(-c3ccc(C(C)C)cc3)no1)CC2.
What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is WVUSBBDPMNEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-32-23-15-21-13-14-30(17-22(21)16-24(23)33-6-2)26(31)12-11-25-28-27(29-34-25)20-9-7-19(8-10-20)18(3)4/h7-10,15-16,18H,5-6,11-14,17H2,1-4H3.
What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 463.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 31116300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).