(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C17H25N3O3 — CID 97421354

IUPAC(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1
InChIInChI=1S/C17H25N3O3/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15/h2,5,14-15H,3-4,6-12H2,1H3/t14-,17+/m1/s1
InChIKeyOKQSNTKFVWLRGD-PBHICJAKSA-N
MW319.40 g/mol
LogP1.29
Rot. Bonds4

About (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97421354) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97421354
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1
InChIInChI=1S/C17H25N3O3/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15/h2,5,14-15H,3-4,6-12H2,1H3/t14-,17+/m1/s1
InChIKeyOKQSNTKFVWLRGD-PBHICJAKSA-N
XLogP1.29
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97421354) is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Cc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1.
What is the InChIKey of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is OKQSNTKFVWLRGD-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15/h2,5,14-15H,3-4,6-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 319.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97421354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).