(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C20H25N3O2 — CID 97460659

IUPAC(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@@H]3O[C@H](COCc4ccncc4)CC[C@@H]32)nc1
InChIInChI=1S/C20H25N3O2/c1-2-9-22-17(3-1)13-23-12-8-20-19(23)5-4-18(25-20)15-24-14-16-6-10-21-11-7-16/h1-3,6-7,9-11,18-20H,4-5,8,12-15H2/t18-,19-,20-/m0/s1
InChIKeyOZIYQRBRSYRIQJ-UFYCRDLUSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds6

About (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460659) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460659
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@@H]3O[C@H](COCc4ccncc4)CC[C@@H]32)nc1
InChIInChI=1S/C20H25N3O2/c1-2-9-22-17(3-1)13-23-12-8-20-19(23)5-4-18(25-20)15-24-14-16-6-10-21-11-7-16/h1-3,6-7,9-11,18-20H,4-5,8,12-15H2/t18-,19-,20-/m0/s1
InChIKeyOZIYQRBRSYRIQJ-UFYCRDLUSA-N
XLogP2.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylmethoxypropan-2-ol
CID 2998486
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine, 5-((1-methylpiperid-2-yl)methoxy)-
CID 29578
Tropirine
CID 65693
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine, 10,11-dihydro-5-((1-methylpiperid-2-yl)methoxy)-
CID 29046
Piperazine, 1-(2-ethoxy-2-(3-pyridyl)ethyl)-4-phenyl-
CID 3045001
Piperazine, 1-(2-ethoxy-2-(3-pyridyl)ethyl)-4-(o-tolyl)-
CID 3059792
2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine
CID 131635625
Ethanamine, N,N-dimethyl-2-((4'-methyl(2,2'-bipyridin)-4-yl)methoxy)-
CID 184101
1-methyl-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-indole
CID 56887622
(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365210
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366009
(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366047

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460659) is (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(CN2CC[C@@H]3O[C@H](COCc4ccncc4)CC[C@@H]32)nc1.
What is the InChIKey of (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is OZIYQRBRSYRIQJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-9-22-17(3-1)13-23-12-8-20-19(23)5-4-18(25-20)15-24-14-16-6-10-21-11-7-16/h1-3,6-7,9-11,18-20H,4-5,8,12-15H2/t18-,19-,20-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 339.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(pyridin-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).