[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

C17H24N4O3 — CID 97362879

IUPAC[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCCC3)C2)ncn1
InChIInChI=1S/C17H24N4O3/c1-23-16-8-15(18-11-19-16)21-9-13(12-4-7-24-14(12)10-21)17(22)20-5-2-3-6-20/h8,11-14H,2-7,9-10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyCCKUZKKUBLTKSQ-BFHYXJOUSA-N
MW332.40 g/mol
LogP0.95
Rot. Bonds3

About [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97362879) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID97362879
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCCC3)C2)ncn1
InChIInChI=1S/C17H24N4O3/c1-23-16-8-15(18-11-19-16)21-9-13(12-4-7-24-14(12)10-21)17(22)20-5-2-3-6-20/h8,11-14H,2-7,9-10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyCCKUZKKUBLTKSQ-BFHYXJOUSA-N
XLogP0.95
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (CID 97362879) is [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is COc1cc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCCC3)C2)ncn1.
What is the InChIKey of [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CCKUZKKUBLTKSQ-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-23-16-8-15(18-11-19-16)21-9-13(12-4-7-24-14(12)10-21)17(22)20-5-2-3-6-20/h8,11-14H,2-7,9-10H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 332.40 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97362879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).