[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone

C16H24N2O3S — CID 97420772

IUPAC[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C[C@H]2[C@@H](C1)N(C(=O)c1cccs1)CC[C@H]2OC
InChIInChI=1S/C16H24N2O3S/c1-20-8-7-17-10-12-13(11-17)18(6-5-14(12)21-2)16(19)15-4-3-9-22-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRYQNULXWJKGVBH-BFHYXJOUSA-N
MW324.45 g/mol
LogP1.56
Rot. Bonds5

About [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone

[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone (PubChem CID 97420772) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
PubChem CID97420772
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C[C@H]2[C@@H](C1)N(C(=O)c1cccs1)CC[C@H]2OC
InChIInChI=1S/C16H24N2O3S/c1-20-8-7-17-10-12-13(11-17)18(6-5-14(12)21-2)16(19)15-4-3-9-22-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRYQNULXWJKGVBH-BFHYXJOUSA-N
XLogP1.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone (CID 97420772) is [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone is COCCN1C[C@H]2[C@@H](C1)N(C(=O)c1cccs1)CC[C@H]2OC.
What is the InChIKey of [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RYQNULXWJKGVBH-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-20-8-7-17-10-12-13(11-17)18(6-5-14(12)21-2)16(19)15-4-3-9-22-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone?
[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 324.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97420772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).