3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol

C28H35N3O3 — CID 58502502

IUPAC3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol
SMILESCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc2c1CC(CC(O)CO)C(C)C2
InChIInChI=1S/C28H35N3O3/c1-16-7-19-9-20(8-17(2)24(19)11-18(16)10-22(33)15-32)26-30-27(34-31-26)25-14-29-13-21-12-28(3,4)6-5-23(21)25/h8-9,13-14,16,18,22,32-33H,5-7,10-12,15H2,1-4H3
InChIKeyNFWXGLFFWXKBTG-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.72
Rot. Bonds5

About 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol

3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol (PubChem CID 58502502) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol
PubChem CID58502502
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol
SMILESCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc2c1CC(CC(O)CO)C(C)C2
InChIInChI=1S/C28H35N3O3/c1-16-7-19-9-20(8-17(2)24(19)11-18(16)10-22(33)15-32)26-30-27(34-31-26)25-14-29-13-21-12-28(3,4)6-5-23(21)25/h8-9,13-14,16,18,22,32-33H,5-7,10-12,15H2,1-4H3
InChIKeyNFWXGLFFWXKBTG-UHFFFAOYSA-N
XLogP4.72
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol with MolForge

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Related Compounds

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
3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 46846926
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
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
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
2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559090
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
3-[[2-chloro-4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoyl 3-[5-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3-ethyl-6-methyl-2-pyridinyl]propanoate
CID 87285918
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
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
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
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol?
The IUPAC name of 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol (CID 58502502) is 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol is Cc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc2c1CC(CC(O)CO)C(C)C2.
What is the InChIKey of 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol?
The InChIKey is NFWXGLFFWXKBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-16-7-19-9-20(8-17(2)24(19)11-18(16)10-22(33)15-32)26-30-27(34-31-26)25-14-29-13-21-12-28(3,4)6-5-23(21)25/h8-9,13-14,16,18,22,32-33H,5-7,10-12,15H2,1-4H3.
What are the key properties of 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol?
3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol has a molecular weight of 461.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol is sourced from PubChem (CID 58502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).