[(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

C23H30N4O2 — CID 58123568

IUPAC[(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
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)N4CCCCC4)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C23H30N4O2/c1-15-20-14-17-7-8-18(21-25-24-16(2)29-21)13-19(17)23(15,3)9-12-27(20)22(28)26-10-5-4-6-11-26/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3/t15-,20-,23-/m1/s1
InChIKeyGGNQSKXXJQDLGE-ZFUCPZCZSA-N
MW394.52 g/mol
LogP4.18
Rot. Bonds1

About [(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

[(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 (PubChem CID 58123568) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58123568
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name[(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
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)N4CCCCC4)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C23H30N4O2/c1-15-20-14-17-7-8-18(21-25-24-16(2)29-21)13-19(17)23(15,3)9-12-27(20)22(28)26-10-5-4-6-11-26/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3/t15-,20-,23-/m1/s1
InChIKeyGGNQSKXXJQDLGE-ZFUCPZCZSA-N
XLogP4.18
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)N4CCCCC4)[C@H](C3)[C@H]2C)o1.
What is the InChIKey of [(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?
The InChIKey is GGNQSKXXJQDLGE-ZFUCPZCZSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15-20-14-17-7-8-18(21-25-24-16(2)29-21)13-19(17)23(15,3)9-12-27(20)22(28)26-10-5-4-6-11-26/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3/t15-,20-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.52 g/mol, XLogP of 4.18, 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-(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 is sourced from PubChem (CID 58123568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).