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)

C20H29F6N3O6S — CID 155827509

IUPAC2-[[(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)
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3nc(C)cs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-12-11-22-16(17-12)10-19-5-4-15(21-3)13-8-18(6-7-20-2)9-14(13)19;2*3-2(4,5)1(6)7/h11,13-15H,4-10H2,1-3H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyVBJNASVJMSFJGG-ALGQTRDQSA-N
MW553.52 g/mol
LogP2.89
Rot. Bonds6

About 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)

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) (PubChem CID 155827509) has the molecular formula C20H29F6N3O6S and a molecular weight of 553.52 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[[(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)
PubChem CID155827509
Molecular FormulaC20H29F6N3O6S
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name2-[[(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)
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3nc(C)cs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.2C2HF3O2/c1-12-11-22-16(17-12)10-19-5-4-15(21-3)13-8-18(6-7-20-2)9-14(13)19;2*3-2(4,5)1(6)7/h11,13-15H,4-10H2,1-3H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyVBJNASVJMSFJGG-ALGQTRDQSA-N
XLogP2.89
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3nc(C)cs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VBJNASVJMSFJGG-ALGQTRDQSA-N. The full InChI is InChI=1S/C16H27N3O2S.2C2HF3O2/c1-12-11-22-16(17-12)10-19-5-4-15(21-3)13-8-18(6-7-20-2)9-14(13)19;2*3-2(4,5)1(6)7/h11,13-15H,4-10H2,1-3H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 553.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155827509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).