(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O5 — CID 87888550

IUPAC(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OCC1CC1)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/C19H29N3O.2C2HF3O2/c1-3-4-18(23-12-14-5-6-14)17-8-7-15-9-16-11-20-10-13(2)22(16)19(15)21-17;2*3-2(4,5)1(6)7/h7-8,13-14,16,18,20H,3-6,9-12H2,1-2H3;2*(H,6,7)/t13-,16-,18?;;/m1../s1
InChIKeyUVESLMIPANVOQD-RSRJAMNESA-N
MW543.51 g/mol
LogP4.34
Rot. Bonds6

About (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)

(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87888550) has the molecular formula C23H31F6N3O5 and a molecular weight of 543.51 g/mol. Its IUPAC name is (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID87888550
Molecular FormulaC23H31F6N3O5
Molecular Weight543.51 g/mol
Exact Mass543.22
IUPAC Name(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OCC1CC1)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/C19H29N3O.2C2HF3O2/c1-3-4-18(23-12-14-5-6-14)17-8-7-15-9-16-11-20-10-13(2)22(16)19(15)21-17;2*3-2(4,5)1(6)7/h7-8,13-14,16,18,20H,3-6,9-12H2,1-2H3;2*(H,6,7)/t13-,16-,18?;;/m1../s1
InChIKeyUVESLMIPANVOQD-RSRJAMNESA-N
XLogP4.34
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 87888550) is (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCCC(OCC1CC1)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 (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UVESLMIPANVOQD-RSRJAMNESA-N. The full InChI is InChI=1S/C19H29N3O.2C2HF3O2/c1-3-4-18(23-12-14-5-6-14)17-8-7-15-9-16-11-20-10-13(2)22(16)19(15)21-17;2*3-2(4,5)1(6)7/h7-8,13-14,16,18,20H,3-6,9-12H2,1-2H3;2*(H,6,7)/t13-,16-,18?;;/m1../s1.
What are the key properties of (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87888550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).