2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole

C20H25N3O — CID 122501835

IUPAC2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)N(C)CC4)o1
InChIInChI=1S/C20H25N3O/c1-13-21-22-19(24-13)15-7-6-14-12-18-16-5-3-4-8-20(16,17(14)11-15)9-10-23(18)2/h6-7,11,16,18H,3-5,8-10,12H2,1-2H3/t16-,18+,20+/m1/s1
InChIKeyUPYXCTQBHAEALX-KPFFTGBYSA-N
MW323.44 g/mol
LogP3.73
Rot. Bonds1

About 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole

2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole (PubChem CID 122501835) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole
PubChem CID122501835
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)N(C)CC4)o1
InChIInChI=1S/C20H25N3O/c1-13-21-22-19(24-13)15-7-6-14-12-18-16-5-3-4-8-20(16,17(14)11-15)9-10-23(18)2/h6-7,11,16,18H,3-5,8-10,12H2,1-2H3/t16-,18+,20+/m1/s1
InChIKeyUPYXCTQBHAEALX-KPFFTGBYSA-N
XLogP3.73
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole (CID 122501835) is 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole is Cc1nnc(-c2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)N(C)CC4)o1.
What is the InChIKey of 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole?
The InChIKey is UPYXCTQBHAEALX-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-13-21-22-19(24-13)15-7-6-14-12-18-16-5-3-4-8-20(16,17(14)11-15)9-10-23(18)2/h6-7,11,16,18H,3-5,8-10,12H2,1-2H3/t16-,18+,20+/m1/s1.
What are the key properties of 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole?
2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole has a molecular weight of 323.44 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122501835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).