tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C31H32N8O4 — CID 171095438

About tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 171095438) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
• PubChem CID: 171095438
• Molecular Formula: C31H32N8O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
• SMILES: Cc1cc(Nc2ncnc3cc4c(cc23)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO4)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C31H32N8O4/c1-19-11-20(5-6-26(19)42-22-7-8-39-28(12-22)33-18-35-39)36-29-23-13-25-27(14-24(23)32-17-34-29)41-16-21-15-37(9-10-38(21)25)30(40)43-31(2,3)4/h5-8,11-14,17-18,21H,9-10,15-16H2,1-4H3,(H,32,34,36)/t21-/m1/s1
• InChIKey: GZZXYZGRDCCRQS-OAQYLSRUSA-N
• XLogP: 5.33
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 171095438) is tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is Cc1cc(Nc2ncnc3cc4c(cc23)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO4)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?

The InChIKey is GZZXYZGRDCCRQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-19-11-20(5-6-26(19)42-22-7-8-39-28(12-22)33-18-35-39)36-29-23-13-25-27(14-24(23)32-17-34-29)41-16-21-15-37(9-10-38(21)25)30(40)43-31(2,3)4/h5-8,11-14,17-18,21H,9-10,15-16H2,1-4H3,(H,32,34,36)/t21-/m1/s1.

What are the key properties of tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?

tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 171095438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).