(3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

C24H25F3N6O3 — CID 171692804

About (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

(3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171692804) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171692804
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CN(Cc3ccccn3)C[C@@H]1C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N6O.C2HF3O2/c29-22(24-11-16-6-2-1-3-7-16)21-26-25-20-10-17-12-27(13-18(17)14-28(20)21)15-19-8-4-5-9-23-19;3-2(4,5)1(6)7/h1-9,17-18H,10-15H2,(H,24,29);(H,6,7)/t17-,18-;/m0./s1
• InChIKey: HYHBXVYZOQQWAD-APTPAJQOSA-N
• XLogP: 2.54
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (CID 171692804) is (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CN(Cc3ccccn3)C[C@@H]1C2.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HYHBXVYZOQQWAD-APTPAJQOSA-N. The full InChI is InChI=1S/C22H24N6O.C2HF3O2/c29-22(24-11-16-6-2-1-3-7-16)21-26-25-20-10-17-12-27(13-18(17)14-28(20)21)15-19-8-4-5-9-23-19;3-2(4,5)1(6)7/h1-9,17-18H,10-15H2,(H,24,29);(H,6,7)/t17-,18-;/m0./s1.

What are the key properties of (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

(3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).