3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide

C21H22N8O3 — CID 67348848

IUPAC3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(N)=O)n3)c1)C2=O
InChIInChI=1S/C21H22N8O3/c1-2-23-21-24-10-15-18(26-21)28-8-4-7-14(28)11-29(20(15)31)13-6-3-5-12(9-13)17-25-19(16(22)30)32-27-17/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H2,22,30)(H,23,24,26)/t14-/m0/s1
InChIKeyMJGDBUIWNRKVJT-AWEZNQCLSA-N
MW434.46 g/mol
LogP1.69
Rot. Bonds5

About 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide

3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 67348848) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID67348848
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(N)=O)n3)c1)C2=O
InChIInChI=1S/C21H22N8O3/c1-2-23-21-24-10-15-18(26-21)28-8-4-7-14(28)11-29(20(15)31)13-6-3-5-12(9-13)17-25-19(16(22)30)32-27-17/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H2,22,30)(H,23,24,26)/t14-/m0/s1
InChIKeyMJGDBUIWNRKVJT-AWEZNQCLSA-N
XLogP1.69
TPSA143.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 67348848) is 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide is CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(N)=O)n3)c1)C2=O.
What is the InChIKey of 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MJGDBUIWNRKVJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-2-23-21-24-10-15-18(26-21)28-8-4-7-14(28)11-29(20(15)31)13-6-3-5-12(9-13)17-25-19(16(22)30)32-27-17/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H2,22,30)(H,23,24,26)/t14-/m0/s1.
What are the key properties of 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide?
3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 67348848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).