(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H22N2O3 — CID 97460613

IUPAC(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cncc(OC[C@@H]2CC[C@H]3[C@H](CCN3Cc3ccco3)O2)c1
InChIInChI=1S/C18H22N2O3/c1-3-14(11-19-8-1)22-13-16-5-6-17-18(23-16)7-9-20(17)12-15-4-2-10-21-15/h1-4,8,10-11,16-18H,5-7,9,12-13H2/t16-,17-,18-/m0/s1
InChIKeyIJFWBDYTKCJTBC-BZSNNMDCSA-N
MW314.38 g/mol
LogP2.88
Rot. Bonds5

About (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460613) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460613
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cncc(OC[C@@H]2CC[C@H]3[C@H](CCN3Cc3ccco3)O2)c1
InChIInChI=1S/C18H22N2O3/c1-3-14(11-19-8-1)22-13-16-5-6-17-18(23-16)7-9-20(17)12-15-4-2-10-21-15/h1-4,8,10-11,16-18H,5-7,9,12-13H2/t16-,17-,18-/m0/s1
InChIKeyIJFWBDYTKCJTBC-BZSNNMDCSA-N
XLogP2.88
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387058
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97411302
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686133
furan-2-yl-[(5R)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689971
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869343
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142108
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461751
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793848
(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461230
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156
(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139383

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460613) is (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cncc(OC[C@@H]2CC[C@H]3[C@H](CCN3Cc3ccco3)O2)c1.
What is the InChIKey of (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is IJFWBDYTKCJTBC-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-14(11-19-8-1)22-13-16-5-6-17-18(23-16)7-9-20(17)12-15-4-2-10-21-15/h1-4,8,10-11,16-18H,5-7,9,12-13H2/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 314.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).