[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone

C20H24N2O4 — CID 97422638

IUPAC[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H]2OCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C20H24N2O4/c1-15-5-10-26-18(15)19(23)22-9-4-17-20(13-22,6-11-25-17)14-24-12-16-2-7-21-8-3-16/h2-3,5,7-8,10,17H,4,6,9,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyLXRBNQSJJXUPMZ-XLIONFOSSA-N
MW356.42 g/mol
LogP2.82
Rot. Bonds5

About [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone

[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 97422638) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
PubChem CID97422638
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H]2OCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C20H24N2O4/c1-15-5-10-26-18(15)19(23)22-9-4-17-20(13-22,6-11-25-17)14-24-12-16-2-7-21-8-3-16/h2-3,5,7-8,10,17H,4,6,9,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyLXRBNQSJJXUPMZ-XLIONFOSSA-N
XLogP2.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone with MolForge

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Related Compounds

[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131658311
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834828
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866704
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
[(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97362754
[(3aR,7aS)-3a-(pyridin-2-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 124803739
[(3aS,7aR)-3a-(pyridin-2-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 97423374
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155866841
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838002

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone (CID 97422638) is [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CC[C@H]2OCC[C@@]2(COCc2ccncc2)C1.
What is the InChIKey of [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is LXRBNQSJJXUPMZ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15-5-10-26-18(15)19(23)22-9-4-17-20(13-22,6-11-25-17)14-24-12-16-2-7-21-8-3-16/h2-3,5,7-8,10,17H,4,6,9,11-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone?
[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 97422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).