(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine

C18H21N3O2 — CID 97487486

IUPAC(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESc1ccc(O[C@@H]2CCN(Cc3cccnc3)[C@H]3CCO[C@H]23)nc1
InChIInChI=1S/C18H21N3O2/c1-2-9-20-17(5-1)23-16-6-10-21(15-7-11-22-18(15)16)13-14-4-3-8-19-12-14/h1-5,8-9,12,15-16,18H,6-7,10-11,13H2/t15-,16+,18-/m0/s1
InChIKeySUIKWTMIBBHJFE-JZXOWHBKSA-N
MW311.38 g/mol
LogP2.29
Rot. Bonds4

About (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine

(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (PubChem CID 97487486) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
PubChem CID97487486
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESc1ccc(O[C@@H]2CCN(Cc3cccnc3)[C@H]3CCO[C@H]23)nc1
InChIInChI=1S/C18H21N3O2/c1-2-9-20-17(5-1)23-16-6-10-21(15-7-11-22-18(15)16)13-14-4-3-8-19-12-14/h1-5,8-9,12,15-16,18H,6-7,10-11,13H2/t15-,16+,18-/m0/s1
InChIKeySUIKWTMIBBHJFE-JZXOWHBKSA-N
XLogP2.29
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine with MolForge

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Related Compounds

(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97484835
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aR,7S,7aS)-4-(furan-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133140485
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366087
(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837543
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97486533
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365591
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-2-pyridinyl)methanone
CID 97477974

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The IUPAC name of (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (CID 97487486) is (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine.
What is the SMILES notation for (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The canonical SMILES for (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is c1ccc(O[C@@H]2CCN(Cc3cccnc3)[C@H]3CCO[C@H]23)nc1.
What is the InChIKey of (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The InChIKey is SUIKWTMIBBHJFE-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-9-20-17(5-1)23-16-6-10-21(15-7-11-22-18(15)16)13-14-4-3-8-19-12-14/h1-5,8-9,12,15-16,18H,6-7,10-11,13H2/t15-,16+,18-/m0/s1.
What are the key properties of (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
(3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine has a molecular weight of 311.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-4-(pyridin-3-ylmethyl)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 97487486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).