(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C18H22N2O3 — CID 97476947

IUPAC(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1ccc(COC[C@]23COC[C@H]2CN(Cc2ccoc2)C3)nc1
InChIInChI=1S/C18H22N2O3/c1-2-5-19-17(3-1)11-23-14-18-12-20(7-15-4-6-21-9-15)8-16(18)10-22-13-18/h1-6,9,16H,7-8,10-14H2/t16-,18+/m1/s1
InChIKeyZKWPMVMJCYSGIL-AEFFLSMTSA-N
MW314.38 g/mol
LogP2.34
Rot. Bonds6

About (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97476947) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97476947
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1ccc(COC[C@]23COC[C@H]2CN(Cc2ccoc2)C3)nc1
InChIInChI=1S/C18H22N2O3/c1-2-5-19-17(3-1)11-23-14-18-12-20(7-15-4-6-21-9-15)8-16(18)10-22-13-18/h1-6,9,16H,7-8,10-14H2/t16-,18+/m1/s1
InChIKeyZKWPMVMJCYSGIL-AEFFLSMTSA-N
XLogP2.34
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476892
2-[(3aS,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97474574
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 97421228
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(furan-2-yl)ethanone
CID 97421256
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
CID 155848137
2-[[(3aR,6aR)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696450
(3aR,6aR)-5-ethylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831838
(3aR,6aS)-3a-(methoxymethyl)-5-[(3-methoxy-2-pyridinyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 163314167
(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155853736

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97476947) is (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is c1ccc(COC[C@]23COC[C@H]2CN(Cc2ccoc2)C3)nc1.
What is the InChIKey of (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is ZKWPMVMJCYSGIL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-5-19-17(3-1)11-23-14-18-12-20(7-15-4-6-21-9-15)8-16(18)10-22-13-18/h1-6,9,16H,7-8,10-14H2/t16-,18+/m1/s1.
What are the key properties of (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 314.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97476947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).