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

C19H27N3O3 — CID 97421426

IUPAC[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@H]2CCC[C@@]2(COCC2CCOCC2)C1
InChIInChI=1S/C19H27N3O3/c23-18(17-3-7-20-14-21-17)22-10-16-2-1-6-19(16,12-22)13-25-11-15-4-8-24-9-5-15/h3,7,14-16H,1-2,4-6,8-13H2/t16-,19+/m1/s1
InChIKeyMTTOKCUAWNATQT-APWZRJJASA-N
MW345.44 g/mol
LogP2.16
Rot. Bonds5

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

[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone (PubChem CID 97421426) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
PubChem CID97421426
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@H]2CCC[C@@]2(COCC2CCOCC2)C1
InChIInChI=1S/C19H27N3O3/c23-18(17-3-7-20-14-21-17)22-10-16-2-1-6-19(16,12-22)13-25-11-15-4-8-24-9-5-15/h3,7,14-16H,1-2,4-6,8-13H2/t16-,19+/m1/s1
InChIKeyMTTOKCUAWNATQT-APWZRJJASA-N
XLogP2.16
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone (CID 97421426) is [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1C[C@H]2CCC[C@@]2(COCC2CCOCC2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone?
The InChIKey is MTTOKCUAWNATQT-APWZRJJASA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(17-3-7-20-14-21-17)22-10-16-2-1-6-19(16,12-22)13-25-11-15-4-8-24-9-5-15/h3,7,14-16H,1-2,4-6,8-13H2/t16-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone?
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone has a molecular weight of 345.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97421426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).