methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C22H34F3N5O3 — CID 162608375

About methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 162608375) has the molecular formula C22H34F3N5O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

• Compound Name: methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
• PubChem CID: 162608375
• Molecular Formula: C22H34F3N5O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.26
• IUPAC Name: methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
• SMILES: COC(=O)C(CCCCNC(=O)C(F)(F)F)N1CCN(C)CCN(C)Cc2cccc(n2)C1
• InChI: InChI=1S/C22H34F3N5O3/c1-28-11-12-29(2)15-17-7-6-8-18(27-17)16-30(14-13-28)19(20(31)33-3)9-4-5-10-26-21(32)22(23,24)25/h6-8,19H,4-5,9-16H2,1-3H3,(H,26,32)
• InChIKey: FOSMVBOVEGTKEY-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?

The IUPAC name of methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 162608375) is methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

What is the SMILES notation for methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?

The canonical SMILES for methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is COC(=O)C(CCCCNC(=O)C(F)(F)F)N1CCN(C)CCN(C)Cc2cccc(n2)C1.

What is the InChIKey of methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?

The InChIKey is FOSMVBOVEGTKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O3/c1-28-11-12-29(2)15-17-7-6-8-18(27-17)16-30(14-13-28)19(20(31)33-3)9-4-5-10-26-21(32)22(23,24)25/h6-8,19H,4-5,9-16H2,1-3H3,(H,26,32).

What are the key properties of methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?

methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 473.54 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 162608375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).