N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid

C20H31F3N4O4 — CID 127022993

IUPACN-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-21(7-8-23-2)10-14-5-4-6-15-11-22(12-16(14)15)17-9-18(24-3)20-13-19-17;3-2(4,5)1(6)7/h9,13-16H,4-8,10-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyDOVZARMDTDAJDH-FUQNERGOSA-N
MW448.49 g/mol
LogP2.55
Rot. Bonds7

About N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid

N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022993) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID127022993
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC NameN-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-21(7-8-23-2)10-14-5-4-6-15-11-22(12-16(14)15)17-9-18(24-3)20-13-19-17;3-2(4,5)1(6)7/h9,13-16H,4-8,10-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyDOVZARMDTDAJDH-FUQNERGOSA-N
XLogP2.55
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 127022993) is N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid is COCCN(C)C[C@@H]1CCC[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DOVZARMDTDAJDH-FUQNERGOSA-N. The full InChI is InChI=1S/C18H30N4O2.C2HF3O2/c1-21(7-8-23-2)10-14-5-4-6-15-11-22(12-16(14)15)17-9-18(24-3)20-13-19-17;3-2(4,5)1(6)7/h9,13-16H,4-8,10-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).