3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid

C36H39NO4 — CID 22727750

About 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid

3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 22727750) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
• PubChem CID: 22727750
• Molecular Formula: C36H39NO4
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
• SMILES: COC(Cc1ccc(OCCN(C)C2c3ccc(C)cc3CCc3cc(Cc4ccccc4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C36H39NO4/c1-25-9-17-32-29(21-25)13-14-30-23-28(22-26-7-5-4-6-8-26)12-18-33(30)35(32)37(2)19-20-41-31-15-10-27(11-16-31)24-34(40-3)36(38)39/h4-12,15-18,21,23,34-35H,13-14,19-20,22,24H2,1-3H3,(H,38,39)
• InChIKey: SPTHEVILXRFQHE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (CID 22727750) is 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCN(C)C2c3ccc(C)cc3CCc3cc(Cc4ccccc4)ccc32)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?

The InChIKey is SPTHEVILXRFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-25-9-17-32-29(21-25)13-14-30-23-28(22-26-7-5-4-6-8-26)12-18-33(30)35(32)37(2)19-20-41-31-15-10-27(11-16-31)24-34(40-3)36(38)39/h4-12,15-18,21,23,34-35H,13-14,19-20,22,24H2,1-3H3,(H,38,39).

What are the key properties of 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?

3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 549.71 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 22727750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).