(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C17H22N4O2 — CID 97476330

IUPAC(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(Cc4ccncc4)CC[C@H]32)o1
InChIInChI=1S/C17H22N4O2/c1-12-19-20-17(23-12)8-16-15-4-7-21(10-14(15)11-22-16)9-13-2-5-18-6-3-13/h2-3,5-6,14-16H,4,7-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyMMIVCQUAEJVPLZ-OAGGEKHMSA-N
MW314.39 g/mol
LogP1.85
Rot. Bonds4

About (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97476330) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97476330
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(Cc4ccncc4)CC[C@H]32)o1
InChIInChI=1S/C17H22N4O2/c1-12-19-20-17(23-12)8-16-15-4-7-21(10-14(15)11-22-16)9-13-2-5-18-6-3-13/h2-3,5-6,14-16H,4,7-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyMMIVCQUAEJVPLZ-OAGGEKHMSA-N
XLogP1.85
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Related Compounds

2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685552
(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155843153
2-propyl-5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137575
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 131685746
1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone
CID 97477272
1-[[(3R,3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 124812674
[(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830188
(1R,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475854
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476603
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 125118012
(1S,3aR,7aR)-5-[(2-methoxy-3-pyridinyl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97477267
N-[[(1R,3aS,7aS)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124782364

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97476330) is (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1nnc(C[C@@H]2OC[C@H]3CN(Cc4ccncc4)CC[C@H]32)o1.
What is the InChIKey of (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is MMIVCQUAEJVPLZ-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-19-20-17(23-12)8-16-15-4-7-21(10-14(15)11-22-16)9-13-2-5-18-6-3-13/h2-3,5-6,14-16H,4,7-11H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 314.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97476330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).