4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)

C18H19F6N3O4 — CID 117073208

IUPAC4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(N3CCNCC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3.2C2HF3O2/c1-11-9-16-10-12-3-2-4-13(14(11)12)17-7-5-15-6-8-17;2*3-2(4,5)1(6)7/h2-4,9-10,15H,5-8H2,1H3;2*(H,6,7)
InChIKeyZIOHYFYNLQQNMJ-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.22
Rot. Bonds1

About 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)

4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073208) has the molecular formula C18H19F6N3O4 and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID117073208
Molecular FormulaC18H19F6N3O4
Molecular Weight455.36 g/mol
Exact Mass455.13
IUPAC Name4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(N3CCNCC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3.2C2HF3O2/c1-11-9-16-10-12-3-2-4-13(14(11)12)17-7-5-15-6-8-17;2*3-2(4,5)1(6)7/h2-4,9-10,15H,5-8H2,1H3;2*(H,6,7)
InChIKeyZIOHYFYNLQQNMJ-UHFFFAOYSA-N
XLogP3.22
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) (CID 117073208) is 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) is Cc1cncc2cccc(N3CCNCC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZIOHYFYNLQQNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.2C2HF3O2/c1-11-9-16-10-12-3-2-4-13(14(11)12)17-7-5-15-6-8-17;2*3-2(4,5)1(6)7/h2-4,9-10,15H,5-8H2,1H3;2*(H,6,7).
What are the key properties of 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)?
4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 455.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).