(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

C16H26N2O2S — CID 97421642

IUPAC(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
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cccs3)[C@@H]2C1
InChIInChI=1S/C16H26N2O2S/c1-19-8-7-17-11-14-15(12-17)18(6-5-16(14)20-2)10-13-4-3-9-21-13/h3-4,9,14-16H,5-8,10-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyHWBKOJCTHNIBQF-XHSDSOJGSA-N
MW310.46 g/mol
LogP1.92
Rot. Bonds6

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

(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 (PubChem CID 97421642) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 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.

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
PubChem CID97421642
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
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
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cccs3)[C@@H]2C1
InChIInChI=1S/C16H26N2O2S/c1-19-8-7-17-11-14-15(12-17)18(6-5-16(14)20-2)10-13-4-3-9-21-13/h3-4,9,14-16H,5-8,10-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyHWBKOJCTHNIBQF-XHSDSOJGSA-N
XLogP1.92
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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?
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 (CID 97421642) 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.
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?
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 is COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cccs3)[C@@H]2C1.
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?
The InChIKey is HWBKOJCTHNIBQF-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-19-8-7-17-11-14-15(12-17)18(6-5-16(14)20-2)10-13-4-3-9-21-13/h3-4,9,14-16H,5-8,10-12H2,1-2H3/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?
(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 has a molecular weight of 310.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97421642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).