(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H17N3O — CID 63589001

IUPAC(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cccc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H17N3O/c1-16-12-4-2-3-11(14-12)15-6-5-9-7-13-8-10(9)15/h2-4,9-10,13H,5-8H2,1H3/t9-,10+/m0/s1
InChIKeyORZFFNLVJKLGCR-VHSXEESVSA-N
MW219.29 g/mol
LogP0.89
Rot. Bonds2

About (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 63589001) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID63589001
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cccc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H17N3O/c1-16-12-4-2-3-11(14-12)15-6-5-9-7-13-8-10(9)15/h2-4,9-10,13H,5-8H2,1H3/t9-,10+/m0/s1
InChIKeyORZFFNLVJKLGCR-VHSXEESVSA-N
XLogP0.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 63589001) is (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is COc1cccc(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is ORZFFNLVJKLGCR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17N3O/c1-16-12-4-2-3-11(14-12)15-6-5-9-7-13-8-10(9)15/h2-4,9-10,13H,5-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 219.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 63589001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).