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

C22H29F6N3O5 — CID 87888865

IUPAC(9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(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/C18H27N3O.2C2HF3O2/c1-3-17(22-11-13-4-5-13)16-7-6-14-8-15-10-19-9-12(2)21(15)18(14)20-16;2*3-2(4,5)1(6)7/h6-7,12-13,15,17,19H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,15-,17?;;/m1../s1
InChIKeyZFDMUPRZSDNZSU-XRJLQQETSA-N
MW529.48 g/mol
LogP3.95
Rot. Bonds5

About (9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-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)propyl]-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 87888865) has the molecular formula C22H29F6N3O5 and a molecular weight of 529.48 g/mol. Its IUPAC name is (9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-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)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID87888865
Molecular FormulaC22H29F6N3O5
Molecular Weight529.48 g/mol
Exact Mass529.20
IUPAC Name(9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(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/C18H27N3O.2C2HF3O2/c1-3-17(22-11-13-4-5-13)16-7-6-14-8-15-10-19-9-12(2)21(15)18(14)20-16;2*3-2(4,5)1(6)7/h6-7,12-13,15,17,19H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,15-,17?;;/m1../s1
InChIKeyZFDMUPRZSDNZSU-XRJLQQETSA-N
XLogP3.95
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-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)propyl]-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)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 87888865) is (9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-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)propyl]-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)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCC(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)propyl]-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 ZFDMUPRZSDNZSU-XRJLQQETSA-N. The full InChI is InChI=1S/C18H27N3O.2C2HF3O2/c1-3-17(22-11-13-4-5-13)16-7-6-14-8-15-10-19-9-12(2)21(15)18(14)20-16;2*3-2(4,5)1(6)7/h6-7,12-13,15,17,19H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,15-,17?;;/m1../s1.
What are the key properties of (9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-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)propyl]-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 529.48 g/mol, XLogP of 3.95, 5 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)propyl]-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 87888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).