tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate

C28H36N6O2S — CID 172815843

About tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 172815843) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 172815843
• Molecular Formula: C28H36N6O2S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate
• SMILES: Cc1sc2c(c1C)C(c1ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C28H36N6O2S/c1-17-18(2)37-26-24(17)25(29-15-23-32-31-19(3)34(23)26)21-9-7-20(8-10-21)16-33-13-11-22(12-14-33)30-27(35)36-28(4,5)6/h7-10,22H,11-16H2,1-6H3,(H,30,35)
• InChIKey: SUHUUUQOKNSTQH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate (CID 172815843) is tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate is Cc1sc2c(c1C)C(c1ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate?

The InChIKey is SUHUUUQOKNSTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-17-18(2)37-26-24(17)25(29-15-23-32-31-19(3)34(23)26)21-9-7-20(8-10-21)16-33-13-11-22(12-14-33)30-27(35)36-28(4,5)6/h7-10,22H,11-16H2,1-6H3,(H,30,35).

What are the key properties of tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 520.70 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 172815843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).