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

C24H25F3N6O3 — CID 171695021

IUPACN-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)c1nnc2n1CC1CN(Cc3cccnc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O.C2HF3O2/c29-22(24-11-16-5-2-1-3-6-16)21-26-25-20-9-18-13-27(14-19(18)15-28(20)21)12-17-7-4-8-23-10-17;3-2(4,5)1(6)7/h1-8,10,18-19H,9,11-15H2,(H,24,29);(H,6,7)
InChIKeyRLZZMBNDCXADIS-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.54
Rot. Bonds5

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

N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171695021) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-benzyl-5-(pyridin-3-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 NameN-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171695021
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC NameN-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)c1nnc2n1CC1CN(Cc3cccnc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O.C2HF3O2/c29-22(24-11-16-5-2-1-3-6-16)21-26-25-20-9-18-13-27(14-19(18)15-28(20)21)12-17-7-4-8-23-10-17;3-2(4,5)1(6)7/h1-8,10,18-19H,9,11-15H2,(H,24,29);(H,6,7)
InChIKeyRLZZMBNDCXADIS-UHFFFAOYSA-N
XLogP2.54
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
5-[(3-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834530
N-cyclopropyl-5-[(3-fluorophenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834653
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
5-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694443
10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide
CID 131671268
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(pyridin-3-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 N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (CID 171695021) is N-benzyl-5-(pyridin-3-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 N-benzyl-5-(pyridin-3-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 N-benzyl-5-(pyridin-3-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)c1nnc2n1CC1CN(Cc3cccnc3)CC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-5-(pyridin-3-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 RLZZMBNDCXADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.C2HF3O2/c29-22(24-11-16-5-2-1-3-6-16)21-26-25-20-9-18-13-27(14-19(18)15-28(20)21)12-17-7-4-8-23-10-17;3-2(4,5)1(6)7/h1-8,10,18-19H,9,11-15H2,(H,24,29);(H,6,7).
What are the key properties of N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-5-(pyridin-3-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 N-benzyl-5-(pyridin-3-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 171695021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).