(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C21H26F3N3O — CID 172666377

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C21H26F3N3O/c1-26(2)18-9-13-11-27(12-14(13)10-19(18)28-3)17-7-8-25-20-15(17)5-4-6-16(20)21(22,23)24/h4-8,13-14,18-19H,9-12H2,1-3H3/t13-,14+,18-,19-/m1/s1
InChIKeyNISFHEIIKVQDGU-GTYSZEQSSA-N
MW393.45 g/mol
LogP4.05
Rot. Bonds3

About (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172666377) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172666377
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C21H26F3N3O/c1-26(2)18-9-13-11-27(12-14(13)10-19(18)28-3)17-7-8-25-20-15(17)5-4-6-16(20)21(22,23)24/h4-8,13-14,18-19H,9-12H2,1-3H3/t13-,14+,18-,19-/m1/s1
InChIKeyNISFHEIIKVQDGU-GTYSZEQSSA-N
XLogP4.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172666377) is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is NISFHEIIKVQDGU-GTYSZEQSSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-26(2)18-9-13-11-27(12-14(13)10-19(18)28-3)17-7-8-25-20-15(17)5-4-6-16(20)21(22,23)24/h4-8,13-14,18-19H,9-12H2,1-3H3/t13-,14+,18-,19-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 393.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172666377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).