ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate

C28H32N2O3 — CID 54315824

About ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate

ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate (PubChem CID 54315824) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
• PubChem CID: 54315824
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
• SMILES: CCOC(=O)CC1Cc2ccc(OCCCNc3cc(C)ccn3)cc2Cc2ccccc21
• InChI: InChI=1S/C28H32N2O3/c1-3-32-28(31)19-24-16-21-9-10-25(18-23(21)17-22-7-4-5-8-26(22)24)33-14-6-12-29-27-15-20(2)11-13-30-27/h4-5,7-11,13,15,18,24H,3,6,12,14,16-17,19H2,1-2H3,(H,29,30)
• InChIKey: SOBYGADQFLSOML-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?

The IUPAC name of ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate (CID 54315824) is ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate.

What is the SMILES notation for ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?

The canonical SMILES for ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate is CCOC(=O)CC1Cc2ccc(OCCCNc3cc(C)ccn3)cc2Cc2ccccc21.

What is the InChIKey of ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?

The InChIKey is SOBYGADQFLSOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-32-28(31)19-24-16-21-9-10-25(18-23(21)17-22-7-4-5-8-26(22)24)33-14-6-12-29-27-15-20(2)11-13-30-27/h4-5,7-11,13,15,18,24H,3,6,12,14,16-17,19H2,1-2H3,(H,29,30).

What are the key properties of ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?

ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate has a molecular weight of 444.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate is sourced from PubChem (CID 54315824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).