[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone

C16H22N4O2 — CID 97386894

IUPAC[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1COC[C@H]2CN(c3ccncn3)C[C@H]21)N1CCCC1
InChIInChI=1S/C16H22N4O2/c21-16(19-5-1-2-6-19)14-10-22-9-12-7-20(8-13(12)14)15-3-4-17-11-18-15/h3-4,11-14H,1-2,5-10H2/t12-,13-,14-/m1/s1
InChIKeyIHKOSMNJRRNISQ-MGPQQGTHSA-N
MW302.38 g/mol
LogP0.80
Rot. Bonds2

About [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone

[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97386894) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID97386894
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1COC[C@H]2CN(c3ccncn3)C[C@H]21)N1CCCC1
InChIInChI=1S/C16H22N4O2/c21-16(19-5-1-2-6-19)14-10-22-9-12-7-20(8-13(12)14)15-3-4-17-11-18-15/h3-4,11-14H,1-2,5-10H2/t12-,13-,14-/m1/s1
InChIKeyIHKOSMNJRRNISQ-MGPQQGTHSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone (CID 97386894) is [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1COC[C@H]2CN(c3ccncn3)C[C@H]21)N1CCCC1.
What is the InChIKey of [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IHKOSMNJRRNISQ-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-16(19-5-1-2-6-19)14-10-22-9-12-7-20(8-13(12)14)15-3-4-17-11-18-15/h3-4,11-14H,1-2,5-10H2/t12-,13-,14-/m1/s1.
What are the key properties of [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone?
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 302.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97386894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).