4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)

C18H19F6N3O4 — CID 117073213

IUPAC4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(NC3CCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3.2C2HF3O2/c1-10-7-16-8-11-3-2-4-13(14(10)11)17-12-5-6-15-9-12;2*3-2(4,5)1(6)7/h2-4,7-8,12,15,17H,5-6,9H2,1H3;2*(H,6,7)
InChIKeyVUOGQJPCQBFDSV-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.58
Rot. Bonds2

About 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)

4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073213) has the molecular formula C18H19F6N3O4 and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117073213
Molecular FormulaC18H19F6N3O4
Molecular Weight455.36 g/mol
Exact Mass455.13
IUPAC Name4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(NC3CCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3.2C2HF3O2/c1-10-7-16-8-11-3-2-4-13(14(10)11)17-12-5-6-15-9-12;2*3-2(4,5)1(6)7/h2-4,7-8,12,15,17H,5-6,9H2,1H3;2*(H,6,7)
InChIKeyVUOGQJPCQBFDSV-UHFFFAOYSA-N
XLogP3.58
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) (CID 117073213) is 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cncc2cccc(NC3CCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VUOGQJPCQBFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.2C2HF3O2/c1-10-7-16-8-11-3-2-4-13(14(10)11)17-12-5-6-15-9-12;2*3-2(4,5)1(6)7/h2-4,7-8,12,15,17H,5-6,9H2,1H3;2*(H,6,7).
What are the key properties of 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 455.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).