(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C14H24N4O3S — CID 133142820

IUPAC(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@H](OC)CCN(S(=O)(=O)c3cn(C)cn3)[C@H]2C1
InChIInChI=1S/C14H24N4O3S/c1-4-17-7-11-12(8-17)18(6-5-13(11)21-3)22(19,20)14-9-16(2)10-15-14/h9-13H,4-8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyBORPDDQSFHKPSR-FRRDWIJNSA-N
MW328.44 g/mol
LogP0.15
Rot. Bonds4

About (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 133142820) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID133142820
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@H](OC)CCN(S(=O)(=O)c3cn(C)cn3)[C@H]2C1
InChIInChI=1S/C14H24N4O3S/c1-4-17-7-11-12(8-17)18(6-5-13(11)21-3)22(19,20)14-9-16(2)10-15-14/h9-13H,4-8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyBORPDDQSFHKPSR-FRRDWIJNSA-N
XLogP0.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-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 (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 133142820) is (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CCN1C[C@H]2[C@H](OC)CCN(S(=O)(=O)c3cn(C)cn3)[C@H]2C1.
What is the InChIKey of (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is BORPDDQSFHKPSR-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-4-17-7-11-12(8-17)18(6-5-13(11)21-3)22(19,20)14-9-16(2)10-15-14/h9-13H,4-8H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 328.44 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 133142820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).