[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

C29H30F3N3O4 — CID 90355720

About [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (PubChem CID 90355720) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.

Molecular Properties

• Compound Name: [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
• PubChem CID: 90355720
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
• SMILES: CC(=O)OC1Cc2ccc(OCCCNc3cc(C)ccn3)cc2Cc2cc(CNC(=O)C(F)(F)F)ccc21
• InChI: InChI=1S/C29H30F3N3O4/c1-18-8-10-34-27(12-18)33-9-3-11-38-24-6-5-21-16-26(39-19(2)36)25-7-4-20(13-23(25)14-22(21)15-24)17-35-28(37)29(30,31)32/h4-8,10,12-13,15,26H,3,9,11,14,16-17H2,1-2H3,(H,33,34)(H,35,37)
• InChIKey: UUVCZXOMTZARJW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?

The IUPAC name of [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (CID 90355720) is [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.

What is the SMILES notation for [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?

The canonical SMILES for [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is CC(=O)OC1Cc2ccc(OCCCNc3cc(C)ccn3)cc2Cc2cc(CNC(=O)C(F)(F)F)ccc21.

What is the InChIKey of [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?

The InChIKey is UUVCZXOMTZARJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-18-8-10-34-27(12-18)33-9-3-11-38-24-6-5-21-16-26(39-19(2)36)25-7-4-20(13-23(25)14-22(21)15-24)17-35-28(37)29(30,31)32/h4-8,10,12-13,15,26H,3,9,11,14,16-17H2,1-2H3,(H,33,34)(H,35,37).

What are the key properties of [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?

[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate has a molecular weight of 541.57 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is sourced from PubChem (CID 90355720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).