[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium

C18H20N5O4+ — CID 11913284

IUPAC[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1
InChIInChI=1S/C18H19N5O4/c1-25-18(24)13-8-23(22-21-13)15-10-27-16-14(9-26-17(15)16)20-7-12-4-2-3-11(5-12)6-19/h2-5,8,14-17,20H,7,9-10H2,1H3/p+1/t14-,15-,16+,17+/m0/s1
InChIKeyATOIBUNZWPNKJJ-MWDXBVQZSA-O
MW370.39 g/mol
LogP-0.59
Rot. Bonds5

About [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium

[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium (PubChem CID 11913284) has the molecular formula C18H20N5O4+ and a molecular weight of 370.39 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium
PubChem CID11913284
Molecular FormulaC18H20N5O4+
Molecular Weight370.39 g/mol
Exact Mass370.15
IUPAC Name[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1
InChIInChI=1S/C18H19N5O4/c1-25-18(24)13-8-23(22-21-13)15-10-27-16-14(9-26-17(15)16)20-7-12-4-2-3-11(5-12)6-19/h2-5,8,14-17,20H,7,9-10H2,1H3/p+1/t14-,15-,16+,17+/m0/s1
InChIKeyATOIBUNZWPNKJJ-MWDXBVQZSA-O
XLogP-0.59
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium
CID 11912085
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162805284
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
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
CID 11886665
3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 74687733
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482
methyl 6-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]pyridine-2-carboxylate
CID 167755753
N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 73138733
N-[6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 73134960
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium?
The IUPAC name of [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium (CID 11913284) is [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium is COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium?
The InChIKey is ATOIBUNZWPNKJJ-MWDXBVQZSA-O. The full InChI is InChI=1S/C18H19N5O4/c1-25-18(24)13-8-23(22-21-13)15-10-27-16-14(9-26-17(15)16)20-7-12-4-2-3-11(5-12)6-19/h2-5,8,14-17,20H,7,9-10H2,1H3/p+1/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium?
[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium has a molecular weight of 370.39 g/mol, XLogP of -0.59, 5 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-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium is sourced from PubChem (CID 11913284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).