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

C19H23N3O2 — CID 97387058

IUPAC(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@@H]3O[C@H](COc4cccnc4)CC[C@@H]32)nc1
InChIInChI=1S/C19H23N3O2/c1-2-10-21-15(4-1)13-22-11-8-19-18(22)7-6-17(24-19)14-23-16-5-3-9-20-12-16/h1-5,9-10,12,17-19H,6-8,11,13-14H2/t17-,18-,19-/m0/s1
InChIKeyRNNRRJNCOUXOBQ-FHWLQOOXSA-N
MW325.41 g/mol
LogP2.68
Rot. Bonds5

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

(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97387058) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97387058
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@@H]3O[C@H](COc4cccnc4)CC[C@@H]32)nc1
InChIInChI=1S/C19H23N3O2/c1-2-10-21-15(4-1)13-22-11-8-19-18(22)7-6-17(24-19)14-23-16-5-3-9-20-12-16/h1-5,9-10,12,17-19H,6-8,11,13-14H2/t17-,18-,19-/m0/s1
InChIKeyRNNRRJNCOUXOBQ-FHWLQOOXSA-N
XLogP2.68
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139383
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460613
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127021853
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403
(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461230
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461270
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460664
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171693497
(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171693661

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97387058) is (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(CN2CC[C@@H]3O[C@H](COc4cccnc4)CC[C@@H]32)nc1.
What is the InChIKey of (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is RNNRRJNCOUXOBQ-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-10-21-15(4-1)13-22-11-8-19-18(22)7-6-17(24-19)14-23-16-5-3-9-20-12-16/h1-5,9-10,12,17-19H,6-8,11,13-14H2/t17-,18-,19-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 325.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97387058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).