[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium

C24H29N4O3+ — CID 11913290

IUPAC[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium
SMILESc1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C24H28N4O3/c1-3-8-18(9-4-1)10-7-13-25-21-16-30-24-22(17-31-23(21)24)28-14-19(26-27-28)15-29-20-11-5-2-6-12-20/h1-6,8-9,11-12,14,21-25H,7,10,13,15-17H2/p+1/t21-,22-,23+,24+/m0/s1
InChIKeyYDXQDTPRKIMCJE-CJRSTVEYSA-O
MW421.52 g/mol
LogP1.76
Rot. Bonds9

About [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium

[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium (PubChem CID 11913290) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium
PubChem CID11913290
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium
SMILESc1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C24H28N4O3/c1-3-8-18(9-4-1)10-7-13-25-21-16-30-24-22(17-31-23(21)24)28-14-19(26-27-28)15-29-20-11-5-2-6-12-20/h1-6,8-9,11-12,14,21-25H,7,10,13,15-17H2/p+1/t21-,22-,23+,24+/m0/s1
InChIKeyYDXQDTPRKIMCJE-CJRSTVEYSA-O
XLogP1.76
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium with MolForge

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Related Compounds

N-[(3R,3aR,6S,6aS)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanesulfonamide
CID 163140931
(3R,3aR,6S,6aS)-N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163121543
N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138565
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]thiophene-2-sulfonamide
CID 163180607
N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11941636
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 163174212
N-(3-phenylpropyl)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138717
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912025
[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
2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
CID 59360646

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium?
The IUPAC name of [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium (CID 11913290) is [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium is c1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium?
The InChIKey is YDXQDTPRKIMCJE-CJRSTVEYSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-3-8-18(9-4-1)10-7-13-25-21-16-30-24-22(17-31-23(21)24)28-14-19(26-27-28)15-29-20-11-5-2-6-12-20/h1-6,8-9,11-12,14,21-25H,7,10,13,15-17H2/p+1/t21-,22-,23+,24+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium?
[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium has a molecular weight of 421.52 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium is sourced from PubChem (CID 11913290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).