2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide

C42H46N8O5S — CID 142409493

About 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide

2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide (PubChem CID 142409493) has the molecular formula C42H46N8O5S and a molecular weight of 774.95 g/mol. Its IUPAC name is 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide
• PubChem CID: 142409493
• Molecular Formula: C42H46N8O5S
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.33
• IUPAC Name: 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide
• SMILES: CCCCc1ccc(C2=NC(CC(=O)NCCCOCCCOc3ccc4ncc(-n5ccc(=O)[nH]c5=O)cc4c3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
• InChI: InChI=1S/C42H46N8O5S/c1-5-6-9-29-10-12-30(13-11-29)39-38-26(2)27(3)56-41(38)50-28(4)47-48-40(50)35(45-39)24-37(52)43-17-7-19-54-20-8-21-55-33-14-15-34-31(23-33)22-32(25-44-34)49-18-16-36(51)46-42(49)53/h10-16,18,22-23,25,35H,5-9,17,19-21,24H2,1-4H3,(H,43,52)(H,46,51,53)
• InChIKey: DQYZOIFOVMXVIV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 158.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The IUPAC name of 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide (CID 142409493) is 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide.

What is the SMILES notation for 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The canonical SMILES for 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide is CCCCc1ccc(C2=NC(CC(=O)NCCCOCCCOc3ccc4ncc(-n5ccc(=O)[nH]c5=O)cc4c3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.

What is the InChIKey of 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The InChIKey is DQYZOIFOVMXVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O5S/c1-5-6-9-29-10-12-30(13-11-29)39-38-26(2)27(3)56-41(38)50-28(4)47-48-40(50)35(45-39)24-37(52)43-17-7-19-54-20-8-21-55-33-14-15-34-31(23-33)22-32(25-44-34)49-18-16-36(51)46-42(49)53/h10-16,18,22-23,25,35H,5-9,17,19-21,24H2,1-4H3,(H,43,52)(H,46,51,53).

What are the key properties of 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide has a molecular weight of 774.95 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide is sourced from PubChem (CID 142409493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).