4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6S — CID 155839930

IUPAC4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C2CCOCC2)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-13-19-14(12-24-13)9-20-10-16-17(11-20)21(6-3-18(16)22-2)15-4-7-23-8-5-15;2*3-2(4,5)1(6)7/h12,15-18H,3-11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyOIIHGUWTSBCIEI-REUUXSTESA-N
MW579.56 g/mol
LogP3.42
Rot. Bonds4

About 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839930) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839930
Molecular FormulaC22H31F6N3O6S
Molecular Weight579.56 g/mol
Exact Mass579.18
IUPAC Name4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C2CCOCC2)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-13-19-14(12-24-13)9-20-10-16-17(11-20)21(6-3-18(16)22-2)15-4-7-23-8-5-15;2*3-2(4,5)1(6)7/h12,15-18H,3-11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyOIIHGUWTSBCIEI-REUUXSTESA-N
XLogP3.42
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021489
4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127021793
2-[[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824579
4-[[8-(Cyclobutylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824950
2-[[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155827509
2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155827662
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
(4S,4aS,7aS)-4-methoxy-N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155830771
4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155831327
(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155831441
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831894

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155839930) is 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(C2CCOCC2)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIIHGUWTSBCIEI-REUUXSTESA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-13-19-14(12-24-13)9-20-10-16-17(11-20)21(6-3-18(16)22-2)15-4-7-23-8-5-15;2*3-2(4,5)1(6)7/h12,15-18H,3-11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1.
What are the key properties of 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.56 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).