[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

C17H24N4O2 — CID 98810862

IUPAC[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N4O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20/h5-6,12-13,15-16H,1-4,7-11H2/t13-,15+,16-/m0/s1
InChIKeySZEXMUTWXXGHLE-IMJJTQAJSA-N
MW316.40 g/mol
LogP1.19
Rot. Bonds2

About [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (PubChem CID 98810862) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
PubChem CID98810862
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N4O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20/h5-6,12-13,15-16H,1-4,7-11H2/t13-,15+,16-/m0/s1
InChIKeySZEXMUTWXXGHLE-IMJJTQAJSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (CID 98810862) is [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1.
What is the InChIKey of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The InChIKey is SZEXMUTWXXGHLE-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20/h5-6,12-13,15-16H,1-4,7-11H2/t13-,15+,16-/m0/s1.
What are the key properties of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone has a molecular weight of 316.40 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 98810862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).