(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

C20H21N5O2 — CID 163060252

IUPAC(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
SMILESc1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NCc3ccccn3)nn2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)16-11-25(24-23-16)18-13-27-19-17(12-26-20(18)19)22-10-15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m0/s1
InChIKeyDECUTVPSBNGTKP-ZGXWSNOMSA-N
MW363.42 g/mol
LogP1.84
Rot. Bonds5

About (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

(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 (PubChem CID 163060252) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163060252
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(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
SMILESc1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NCc3ccccn3)nn2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)16-11-25(24-23-16)18-13-27-19-17(12-26-20(18)19)22-10-15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m0/s1
InChIKeyDECUTVPSBNGTKP-ZGXWSNOMSA-N
XLogP1.84
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
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
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
(3R,3aR,6S,6aS)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 162802999
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NCc3ccccn3)nn2)cc1.
What is the InChIKey of (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?
The InChIKey is DECUTVPSBNGTKP-ZGXWSNOMSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)16-11-25(24-23-16)18-13-27-19-17(12-26-20(18)19)22-10-15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163060252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).