13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H26N8O2 — CID 77271223

IUPAC13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(NC(C)C)o3)c1)C2=O
InChIInChI=1S/C22H26N8O2/c1-13(2)25-22-28-27-19(32-22)14-6-4-7-15(10-14)30-12-16-8-5-9-29(16)18-17(20(30)31)11-24-21(23-3)26-18/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyWSNIONPNJJDQDP-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.02
Rot. Bonds5

About 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 77271223) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID77271223
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(NC(C)C)o3)c1)C2=O
InChIInChI=1S/C22H26N8O2/c1-13(2)25-22-28-27-19(32-22)14-6-4-7-15(10-14)30-12-16-8-5-9-29(16)18-17(20(30)31)11-24-21(23-3)26-18/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyWSNIONPNJJDQDP-UHFFFAOYSA-N
XLogP3.02
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

13-(ethylamino)-8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67348767
13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 77271469
5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352864
5-[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]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352860
3-(2,2-difluoroethyl)-5-[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]-1,3,4-oxadiazol-2-one
CID 87367312
(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67349281
2-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 67352787
(6S)-13-(ethylamino)-8-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67350095
(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67351350
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
2-[5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]-N-(2-fluoroethyl)acetamide
CID 87366947
(6S)-13-(methylamino)-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90003577

Frequently Asked Questions

What is the IUPAC name of 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 77271223) is 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(NC(C)C)o3)c1)C2=O.
What is the InChIKey of 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is WSNIONPNJJDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-13(2)25-22-28-27-19(32-22)14-6-4-7-15(10-14)30-12-16-8-5-9-29(16)18-17(20(30)31)11-24-21(23-3)26-18/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 434.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methylamino)-8-[3-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 77271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).