(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C19H20N6O2 — CID 40533386

IUPAC(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1ccc(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C19H20N6O2/c1-3-7-20-13(5-1)9-22-16-11-26-19-17(12-27-18(16)19)25-10-15(23-24-25)14-6-2-4-8-21-14/h1-8,10,16-19,22H,9,11-12H2/t16-,17-,18+,19+/m0/s1
InChIKeyVGIBODKKSKECBG-INDMIFKZSA-N
MW364.41 g/mol
LogP1.23
Rot. Bonds5

About (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 40533386) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID40533386
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1ccc(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C19H20N6O2/c1-3-7-20-13(5-1)9-22-16-11-26-19-17(12-27-18(16)19)25-10-15(23-24-25)14-6-2-4-8-21-14/h1-8,10,16-19,22H,9,11-12H2/t16-,17-,18+,19+/m0/s1
InChIKeyVGIBODKKSKECBG-INDMIFKZSA-N
XLogP1.23
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine with MolForge

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Related Compounds

(3S,3aS,6R,6aR)-6-(4-phenyltriazol-1-yl)-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163060252
(3R,3aR,6S,6aS)-N-benzyl-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 162792174
methyl 1-[(3S,3aS,6R,6aR)-3-(pyridin-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162843746
1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162802424
(3R,3aR,6S,6aS)-N-[[4-(dimethylamino)phenyl]methyl]-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163156445
N-(3-phenylpropyl)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138717
6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73132391
N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138565
(3R,3aR,6S,6aS)-N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163121543
N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886725
N-[6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 73134960
[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
CID 24740445

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 40533386) is (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is c1ccc(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)nc1.
What is the InChIKey of (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is VGIBODKKSKECBG-INDMIFKZSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-7-20-13(5-1)9-22-16-11-26-19-17(12-27-18(16)19)25-10-15(23-24-25)14-6-2-4-8-21-14/h1-8,10,16-19,22H,9,11-12H2/t16-,17-,18+,19+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 364.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 40533386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).