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

C20H24N2O3 — CID 97484835

IUPAC(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESCOc1cccc(CN2CC[C@@H](Oc3ccccn3)[C@H]3OCC[C@@H]32)c1
InChIInChI=1S/C20H24N2O3/c1-23-16-6-4-5-15(13-16)14-22-11-8-18(20-17(22)9-12-24-20)25-19-7-2-3-10-21-19/h2-7,10,13,17-18,20H,8-9,11-12,14H2,1H3/t17-,18+,20-/m0/s1
InChIKeyPVFACTBLBWVHRN-NSHGMRRFSA-N
MW340.42 g/mol
LogP2.90
Rot. Bonds5

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

(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (PubChem CID 97484835) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
PubChem CID97484835
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESCOc1cccc(CN2CC[C@@H](Oc3ccccn3)[C@H]3OCC[C@@H]32)c1
InChIInChI=1S/C20H24N2O3/c1-23-16-6-4-5-15(13-16)14-22-11-8-18(20-17(22)9-12-24-20)25-19-7-2-3-10-21-19/h2-7,10,13,17-18,20H,8-9,11-12,14H2,1H3/t17-,18+,20-/m0/s1
InChIKeyPVFACTBLBWVHRN-NSHGMRRFSA-N
XLogP2.90
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
(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
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
(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,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-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365245
(4aR,7R,7aS)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788543
(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]-(4-methyl-2-pyridinyl)methanone
CID 97485914
[(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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (CID 97484835) is (3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is COc1cccc(CN2CC[C@@H](Oc3ccccn3)[C@H]3OCC[C@@H]32)c1.
What is the InChIKey of (3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The InChIKey is PVFACTBLBWVHRN-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-23-16-6-4-5-15(13-16)14-22-11-8-18(20-17(22)9-12-24-20)25-19-7-2-3-10-21-19/h2-7,10,13,17-18,20H,8-9,11-12,14H2,1H3/t17-,18+,20-/m0/s1.
What are the key properties of (3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine has a molecular weight of 340.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 97484835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).