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

C25H29N5O3 — CID 11911855

IUPACN-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-8-10-19(11-9-17)25(31)26-21-15-32-24-22(16-33-23(21)24)30-14-20(27-28-30)13-29(2)12-18-6-4-3-5-7-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1
InChIKeyHPIKLMOODOUFTP-CJRSTVEYSA-N
MW447.54 g/mol
LogP2.36
Rot. Bonds7

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

N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide (PubChem CID 11911855) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
PubChem CID11911855
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-8-10-19(11-9-17)25(31)26-21-15-32-24-22(16-33-23(21)24)30-14-20(27-28-30)13-29(2)12-18-6-4-3-5-7-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1
InChIKeyHPIKLMOODOUFTP-CJRSTVEYSA-N
XLogP2.36
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide (CID 11911855) is N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide?
The InChIKey is HPIKLMOODOUFTP-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-8-10-19(11-9-17)25(31)26-21-15-32-24-22(16-33-23(21)24)30-14-20(27-28-30)13-29(2)12-18-6-4-3-5-7-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide?
N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide has a molecular weight of 447.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide is sourced from PubChem (CID 11911855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).