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

C18H25N3O4 — CID 97421023

IUPAC[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C18H25N3O4/c22-17(16-19-4-1-5-20-16)21-8-15-10-25-13-18(15,11-21)12-24-9-14-2-6-23-7-3-14/h1,4-5,14-15H,2-3,6-13H2/t15-,18-/m1/s1
InChIKeyGHQFHOWTCMFEPD-CRAIPNDOSA-N
MW347.42 g/mol
LogP1.01
Rot. Bonds5

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

[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone (PubChem CID 97421023) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
PubChem CID97421023
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C18H25N3O4/c22-17(16-19-4-1-5-20-16)21-8-15-10-25-13-18(15,11-21)12-24-9-14-2-6-23-7-3-14/h1,4-5,14-15H,2-3,6-13H2/t15-,18-/m1/s1
InChIKeyGHQFHOWTCMFEPD-CRAIPNDOSA-N
XLogP1.01
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone (CID 97421023) is [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1.
What is the InChIKey of [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone?
The InChIKey is GHQFHOWTCMFEPD-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-17(16-19-4-1-5-20-16)21-8-15-10-25-13-18(15,11-21)12-24-9-14-2-6-23-7-3-14/h1,4-5,14-15H,2-3,6-13H2/t15-,18-/m1/s1.
What are the key properties of [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone?
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97421023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).