[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone

C22H28N4O2 — CID 58123635

IUPAC[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)N1CCCCC1
InChIInChI=1S/C22H28N4O2/c1-15-19-13-16-6-7-17(20-24-23-14-28-20)12-18(16)22(15,2)8-11-26(19)21(27)25-9-4-3-5-10-25/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3/t15-,19-,22-/m1/s1
InChIKeyIMKFZHRQOYIUKA-YIFZBPKDSA-N
MW380.49 g/mol
LogP3.87
Rot. Bonds1

About [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone

[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone (PubChem CID 58123635) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
PubChem CID58123635
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)N1CCCCC1
InChIInChI=1S/C22H28N4O2/c1-15-19-13-16-6-7-17(20-24-23-14-28-20)12-18(16)22(15,2)8-11-26(19)21(27)25-9-4-3-5-10-25/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3/t15-,19-,22-/m1/s1
InChIKeyIMKFZHRQOYIUKA-YIFZBPKDSA-N
XLogP3.87
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[(1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123568
(2R,6R,11S)-6,11-Dimethyl-8-(5-methyl-[1,3,4]oxadiazol-2-yl)-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocine-3-carboxylic acid tert-butyl ester
CID 58123664
2-[(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-5-methyl-1,3,4-oxadiazole
CID 58123703
2-[(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1,3,4-oxadiazole
CID 58123940
tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123957
[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
CID 58375147
propan-2-yl (1R,9R)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 68201306
Tert-butyl 8,8-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
CID 68437049
tert-butyl (1R,9R)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 71011985
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
2-(8,9-Dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl)-1,3,4-oxadiazole
CID 123939457
2-[(1R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-5-methyl-1,3,4-oxadiazole
CID 126493673

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone (CID 58123635) is [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone is C[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)N1CCCCC1.
What is the InChIKey of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The InChIKey is IMKFZHRQOYIUKA-YIFZBPKDSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-19-13-16-6-7-17(20-24-23-14-28-20)12-18(16)22(15,2)8-11-26(19)21(27)25-9-4-3-5-10-25/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3/t15-,19-,22-/m1/s1.
What are the key properties of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone has a molecular weight of 380.49 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58123635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).