[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone

C19H22N4O2 — CID 97421491

IUPAC[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N4O2/c24-18(17-21-8-3-9-22-17)23-11-16-5-1-6-19(16,13-23)14-25-12-15-4-2-7-20-10-15/h2-4,7-10,16H,1,5-6,11-14H2/t16-,19+/m1/s1
InChIKeyCJZIBWKDSLIKHS-APWZRJJASA-N
MW338.41 g/mol
LogP2.33
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone

[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone (PubChem CID 97421491) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
PubChem CID97421491
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N4O2/c24-18(17-21-8-3-9-22-17)23-11-16-5-1-6-19(16,13-23)14-25-12-15-4-2-7-20-10-15/h2-4,7-10,16H,1,5-6,11-14H2/t16-,19+/m1/s1
InChIKeyCJZIBWKDSLIKHS-APWZRJJASA-N
XLogP2.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone (CID 97421491) is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The InChIKey is CJZIBWKDSLIKHS-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(17-21-8-3-9-22-17)23-11-16-5-1-6-19(16,13-23)14-25-12-15-4-2-7-20-10-15/h2-4,7-10,16H,1,5-6,11-14H2/t16-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97421491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).