[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 87888820

IUPAC[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-4-7-19-17(22)23-12(3)15-6-5-13-8-14-10-18-9-11(2)21(14)16(13)20-15;2*3-2(4,5)1(6)7/h5-6,11-12,14,18H,4,7-10H2,1-3H3,(H,19,22);2*(H,6,7)/t11-,12+,14-;;/m1../s1
InChIKeyRWQBAHQBHPPXSZ-UDPGNSCCSA-N
MW546.47 g/mol
LogP3.27
Rot. Bonds4

About [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)

[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87888820) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87888820
Molecular FormulaC21H28F6N4O6
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC Name[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-4-7-19-17(22)23-12(3)15-6-5-13-8-14-10-18-9-11(2)21(14)16(13)20-15;2*3-2(4,5)1(6)7/h5-6,11-12,14,18H,4,7-10H2,1-3H3,(H,19,22);2*(H,6,7)/t11-,12+,14-;;/m1../s1
InChIKeyRWQBAHQBHPPXSZ-UDPGNSCCSA-N
XLogP3.27
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) (CID 87888820) is [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) is CCCNC(=O)O[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RWQBAHQBHPPXSZ-UDPGNSCCSA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-4-7-19-17(22)23-12(3)15-6-5-13-8-14-10-18-9-11(2)21(14)16(13)20-15;2*3-2(4,5)1(6)7/h5-6,11-12,14,18H,4,7-10H2,1-3H3,(H,19,22);2*(H,6,7)/t11-,12+,14-;;/m1../s1.
What are the key properties of [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid)?
[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87888820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).