(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C16H25N3O4S — CID 97421655

IUPAC(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H25N3O4S/c1-22-9-8-18-11-14-15(12-18)19(7-5-16(14)23-2)24(20,21)13-4-3-6-17-10-13/h3-4,6,10,14-16H,5,7-9,11-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyPESUHOCGWCZWFG-XHSDSOJGSA-N
MW355.46 g/mol
LogP0.44
Rot. Bonds6

About (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97421655) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97421655
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H25N3O4S/c1-22-9-8-18-11-14-15(12-18)19(7-5-16(14)23-2)24(20,21)13-4-3-6-17-10-13/h3-4,6,10,14-16H,5,7-9,11-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyPESUHOCGWCZWFG-XHSDSOJGSA-N
XLogP0.44
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97421655) is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is COCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3cccnc3)[C@@H]2C1.
What is the InChIKey of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is PESUHOCGWCZWFG-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-22-9-8-18-11-14-15(12-18)19(7-5-16(14)23-2)24(20,21)13-4-3-6-17-10-13/h3-4,6,10,14-16H,5,7-9,11-12H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 355.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97421655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).