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

C12H17N3 — CID 61142838

IUPAC(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cccc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H17N3/c1-9-3-2-4-12(14-9)15-6-5-10-7-13-8-11(10)15/h2-4,10-11,13H,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyXSFGEMGKKLIECN-WDEREUQCSA-N
MW203.29 g/mol
LogP1.19
Rot. Bonds1

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

(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 61142838) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID61142838
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cccc(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C12H17N3/c1-9-3-2-4-12(14-9)15-6-5-10-7-13-8-11(10)15/h2-4,10-11,13H,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyXSFGEMGKKLIECN-WDEREUQCSA-N
XLogP1.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 61142838) is (3aS,6aS)-1-(6-methyl-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-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cc1cccc(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is XSFGEMGKKLIECN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17N3/c1-9-3-2-4-12(14-9)15-6-5-10-7-13-8-11(10)15/h2-4,10-11,13H,5-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 203.29 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 61142838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).