(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

C20H21N5O2 — CID 162792174

IUPAC(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
SMILESc1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)10-22-17-12-26-20-18(13-27-19(17)20)25-11-16(23-24-25)15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m1/s1
InChIKeyCCOKKFONMWJMCX-WCIQWLHISA-N
MW363.42 g/mol
LogP1.84
Rot. Bonds5

About (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

(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 (PubChem CID 162792174) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162792174
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(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
SMILESc1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)10-22-17-12-26-20-18(13-27-19(17)20)25-11-16(23-24-25)15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m1/s1
InChIKeyCCOKKFONMWJMCX-WCIQWLHISA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccn3)nn2)cc1.
What is the InChIKey of (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?
The InChIKey is CCOKKFONMWJMCX-WCIQWLHISA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-6-14(7-3-1)10-22-17-12-26-20-18(13-27-19(17)20)25-11-16(23-24-25)15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 162792174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).