1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one

C32H41N3O2 — CID 70867067

IUPAC1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one
SMILESCc1cc(-c2noc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCC(=O)CC(C)(C)C
InChIInChI=1S/C32H41N3O2/c1-19-14-22(15-20(2)24(19)11-10-23(36)16-31(3,4)5)29-34-30(37-35-29)27-18-33-28(21-8-9-21)26-17-32(6,7)13-12-25(26)27/h14-15,18,21H,8-13,16-17H2,1-7H3
InChIKeyULGLZBAMWKTKQM-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.75
Rot. Bonds7

About 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one

1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one (PubChem CID 70867067) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one
PubChem CID70867067
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one
SMILESCc1cc(-c2noc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCC(=O)CC(C)(C)C
InChIInChI=1S/C32H41N3O2/c1-19-14-22(15-20(2)24(19)11-10-23(36)16-31(3,4)5)29-34-30(37-35-29)27-18-33-28(21-8-9-21)26-17-32(6,7)13-12-25(26)27/h14-15,18,21H,8-13,16-17H2,1-7H3
InChIKeyULGLZBAMWKTKQM-UHFFFAOYSA-N
XLogP7.75
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one with MolForge

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Related Compounds

3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid
CID 141269633
2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
CID 46846929
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 91431191
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
CID 67419317
2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-methylpropanoic acid
CID 67415102
1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
CID 53386359
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559139
N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572
3-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-4H-imidazol-2-yl]-2,6-dimethylphenyl]-N-(4,4-dimethyl-2-oxopentyl)propanamide
CID 70867167
3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one?
The IUPAC name of 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one (CID 70867067) is 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one is Cc1cc(-c2noc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCC(=O)CC(C)(C)C.
What is the InChIKey of 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one?
The InChIKey is ULGLZBAMWKTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-19-14-22(15-20(2)24(19)11-10-23(36)16-31(3,4)5)29-34-30(37-35-29)27-18-33-28(21-8-9-21)26-17-32(6,7)13-12-25(26)27/h14-15,18,21H,8-13,16-17H2,1-7H3.
What are the key properties of 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one?
1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one has a molecular weight of 499.70 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one is sourced from PubChem (CID 70867067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).