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

C24H29N5O2 — CID 40587827

IUPAC(3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-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]3NCc2ccccc2)nn1
InChIInChI=1S/C24H29N5O2/c1-28(13-19-10-6-3-7-11-19)14-20-15-29(27-26-20)22-17-31-23-21(16-30-24(22)23)25-12-18-8-4-2-5-9-18/h2-11,15,21-25H,12-14,16-17H2,1H3/t21-,22-,23+,24+/m0/s1
InChIKeyFQPBZZOFKFVYEL-CJRSTVEYSA-N
MW419.53 g/mol
LogP2.41
Rot. Bonds8

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

(3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 40587827) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID40587827
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-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]3NCc2ccccc2)nn1
InChIInChI=1S/C24H29N5O2/c1-28(13-19-10-6-3-7-11-19)14-20-15-29(27-26-20)22-17-31-23-21(16-30-24(22)23)25-12-18-8-4-2-5-9-18/h2-11,15,21-25H,12-14,16-17H2,1H3/t21-,22-,23+,24+/m0/s1
InChIKeyFQPBZZOFKFVYEL-CJRSTVEYSA-N
XLogP2.41
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-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 (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 40587827) is (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-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-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-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]3NCc2ccccc2)nn1.
What is the InChIKey of (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is FQPBZZOFKFVYEL-CJRSTVEYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-28(13-19-10-6-3-7-11-19)14-20-15-29(27-26-20)22-17-31-23-21(16-30-24(22)23)25-12-18-8-4-2-5-9-18/h2-11,15,21-25H,12-14,16-17H2,1H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 419.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-N-benzyl-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 40587827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).