(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C22H27N5O3 — CID 11912023

IUPAC(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1
InChIInChI=1S/C22H27N5O3/c1-26(11-16-6-3-2-4-7-16)12-17-13-27(25-24-17)20-15-30-21-19(14-29-22(20)21)23-10-18-8-5-9-28-18/h2-9,13,19-23H,10-12,14-15H2,1H3/t19-,20-,21+,22+/m0/s1
InChIKeyDOBVHFBSDKZQRI-FNAHDJPLSA-N
MW409.49 g/mol
LogP2.00
Rot. Bonds8

About (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 11912023) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID11912023
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1
InChIInChI=1S/C22H27N5O3/c1-26(11-16-6-3-2-4-7-16)12-17-13-27(25-24-17)20-15-30-21-19(14-29-22(20)21)23-10-18-8-5-9-28-18/h2-9,13,19-23H,10-12,14-15H2,1H3/t19-,20-,21+,22+/m0/s1
InChIKeyDOBVHFBSDKZQRI-FNAHDJPLSA-N
XLogP2.00
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-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 (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 11912023) is (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is DOBVHFBSDKZQRI-FNAHDJPLSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-26(11-16-6-3-2-4-7-16)12-17-13-27(25-24-17)20-15-30-21-19(14-29-22(20)21)23-10-18-8-5-9-28-18/h2-9,13,19-23H,10-12,14-15H2,1H3/t19-,20-,21+,22+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 409.49 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 11912023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).