[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

C20H26N6O2 — CID 146068636

IUPAC[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1nnc([C@]23CCN(C(=O)c4ccncn4)C[C@H]2CN(C2CCCC2)C3)o1
InChIInChI=1S/C20H26N6O2/c1-14-23-24-19(28-14)20-7-9-25(18(27)17-6-8-21-13-22-17)10-15(20)11-26(12-20)16-4-2-3-5-16/h6,8,13,15-16H,2-5,7,9-12H2,1H3/t15-,20-/m0/s1
InChIKeyUNXUUTIIIJYAPP-YWZLYKJASA-N
MW382.47 g/mol
LogP1.83
Rot. Bonds3

About [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 146068636) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
PubChem CID146068636
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1nnc([C@]23CCN(C(=O)c4ccncn4)C[C@H]2CN(C2CCCC2)C3)o1
InChIInChI=1S/C20H26N6O2/c1-14-23-24-19(28-14)20-7-9-25(18(27)17-6-8-21-13-22-17)10-15(20)11-26(12-20)16-4-2-3-5-16/h6,8,13,15-16H,2-5,7,9-12H2,1H3/t15-,20-/m0/s1
InChIKeyUNXUUTIIIJYAPP-YWZLYKJASA-N
XLogP1.83
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (CID 146068636) is [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is Cc1nnc([C@]23CCN(C(=O)c4ccncn4)C[C@H]2CN(C2CCCC2)C3)o1.
What is the InChIKey of [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is UNXUUTIIIJYAPP-YWZLYKJASA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-23-24-19(28-14)20-7-9-25(18(27)17-6-8-21-13-22-17)10-15(20)11-26(12-20)16-4-2-3-5-16/h6,8,13,15-16H,2-5,7,9-12H2,1H3/t15-,20-/m0/s1.
What are the key properties of [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
[(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 382.47 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-cyclopentyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 146068636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).