(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C18H21N3O2 — CID 97378639

IUPAC(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1ccc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C18H21N3O2/c1-2-7-20-15(5-1)11-23-18-10-21(17-13-22-12-16(17)18)9-14-4-3-6-19-8-14/h1-8,16-18H,9-13H2/t16-,17+,18+/m0/s1
InChIKeyZDZPIHYIAMUKMF-RCCFBDPRSA-N
MW311.38 g/mol
LogP1.89
Rot. Bonds5

About (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97378639) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97378639
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESc1ccc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)nc1
InChIInChI=1S/C18H21N3O2/c1-2-7-20-15(5-1)11-23-18-10-21(17-13-22-12-16(17)18)9-14-4-3-6-19-8-14/h1-8,16-18H,9-13H2/t16-,17+,18+/m0/s1
InChIKeyZDZPIHYIAMUKMF-RCCFBDPRSA-N
XLogP1.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Related Compounds

(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378636
(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378637
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419557
(3S,5S)-3-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97419866
(3S,5S)-N,N-dimethyl-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane-7-sulfonamide
CID 97419871
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420040
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421175
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421177
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97423046
(3R,5S)-N,N-dimethyl-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane-7-sulfonamide
CID 97423095
(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97423244
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97459587

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 97378639) is (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is c1ccc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)nc1.
What is the InChIKey of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is ZDZPIHYIAMUKMF-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-7-20-15(5-1)11-23-18-10-21(17-13-22-12-16(17)18)9-14-4-3-6-19-8-14/h1-8,16-18H,9-13H2/t16-,17+,18+/m0/s1.
What are the key properties of (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 311.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97378639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).