[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone

C17H19N5O2 — CID 97457864

IUPAC[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
SMILESCOc1cc(N2C[C@H]3CN(C(=O)c4cccnc4)C[C@H]3C2)ncn1
InChIInChI=1S/C17H19N5O2/c1-24-16-5-15(19-11-20-16)21-7-13-9-22(10-14(13)8-21)17(23)12-3-2-4-18-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14+
InChIKeyYOPABBIRTJOPCO-OKILXGFUSA-N
MW325.37 g/mol
LogP1.09
Rot. Bonds3

About [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone

[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone (PubChem CID 97457864) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
PubChem CID97457864
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
SMILESCOc1cc(N2C[C@H]3CN(C(=O)c4cccnc4)C[C@H]3C2)ncn1
InChIInChI=1S/C17H19N5O2/c1-24-16-5-15(19-11-20-16)21-7-13-9-22(10-14(13)8-21)17(23)12-3-2-4-18-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14+
InChIKeyYOPABBIRTJOPCO-OKILXGFUSA-N
XLogP1.09
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone (CID 97457864) is [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone is COc1cc(N2C[C@H]3CN(C(=O)c4cccnc4)C[C@H]3C2)ncn1.
What is the InChIKey of [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone?
The InChIKey is YOPABBIRTJOPCO-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-24-16-5-15(19-11-20-16)21-7-13-9-22(10-14(13)8-21)17(23)12-3-2-4-18-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14+.
What are the key properties of [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone?
[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone has a molecular weight of 325.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97457864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).