N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C41H54N8O5S — CID 171071088

About N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171071088) has the molecular formula C41H54N8O5S and a molecular weight of 771.00 g/mol. Its IUPAC name is N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171071088
• Molecular Formula: C41H54N8O5S
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.39
• IUPAC Name: N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(OCCOCCOCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)CC5(C)C)cn4)CC3)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C41H54N8O5S/c1-26-27(2)55-37-34(26)35(42-24-33-47-46-28(3)49(33)37)29-8-10-31(11-9-29)53-20-18-51-16-17-52-19-21-54-32-12-14-48(15-13-32)39-43-22-30(23-44-39)36(50)45-38-40(4,5)25-41(38,6)7/h8-11,22-23,32,38H,12-21,24-25H2,1-7H3,(H,45,50)
• InChIKey: NMJABBZSOKVFKP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 138.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171071088) is N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(OCCOCCOCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)CC5(C)C)cn4)CC3)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is NMJABBZSOKVFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N8O5S/c1-26-27(2)55-37-34(26)35(42-24-33-47-46-28(3)49(33)37)29-8-10-31(11-9-29)53-20-18-51-16-17-52-19-21-54-32-12-14-48(15-13-32)39-43-22-30(23-44-39)36(50)45-38-40(4,5)25-41(38,6)7/h8-11,22-23,32,38H,12-21,24-25H2,1-7H3,(H,45,50).

What are the key properties of N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 771.00 g/mol, XLogP of 6.05, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,4,4-tetramethylcyclobutyl)-2-[4-[2-[2-[2-[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)phenoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171071088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).