(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N2O6S — CID 127022321

About (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022321) has the molecular formula C20H28F6N2O6S and a molecular weight of 538.51 g/mol. Its IUPAC name is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022321
• Molecular Formula: C20H28F6N2O6S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.16
• IUPAC Name: (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cccs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N2O2S.2C2HF3O2/c1-19-8-7-17-11-14-15(12-17)18(6-5-16(14)20-2)10-13-4-3-9-21-13;2*3-2(4,5)1(6)7/h3-4,9,14-16H,5-8,10-12H2,1-2H3;2*(H,6,7)/t14-,15+,16-;;/m0../s1
• InChIKey: XYBZJVOIKPZOGN-GHDHQEDTSA-N
• XLogP: 3.18
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127022321) is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cccs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XYBZJVOIKPZOGN-GHDHQEDTSA-N. The full InChI is InChI=1S/C16H26N2O2S.2C2HF3O2/c1-19-8-7-17-11-14-15(12-17)18(6-5-16(14)20-2)10-13-4-3-9-21-13;2*3-2(4,5)1(6)7/h3-4,9,14-16H,5-8,10-12H2,1-2H3;2*(H,6,7)/t14-,15+,16-;;/m0../s1.

What are the key properties of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).