1-[(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]-3-(4-methoxyphenyl)urea

C25H30N6O4 — CID 11913149

IUPAC1-[(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]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H30N6O4/c1-30(12-17-6-4-3-5-7-17)13-19-14-31(29-28-19)22-16-35-23-21(15-34-24(22)23)27-25(32)26-18-8-10-20(33-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H2,26,27,32)/t21-,22-,23+,24+/m0/s1
InChIKeyZHPISHJZWJVZCN-CJRSTVEYSA-N
MW478.55 g/mol
LogP2.45
Rot. Bonds8

About 1-[(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]-3-(4-methoxyphenyl)urea

1-[(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]-3-(4-methoxyphenyl)urea (PubChem CID 11913149) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(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]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(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]-3-(4-methoxyphenyl)urea
PubChem CID11913149
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name1-[(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]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H30N6O4/c1-30(12-17-6-4-3-5-7-17)13-19-14-31(29-28-19)22-16-35-23-21(15-34-24(22)23)27-25(32)26-18-8-10-20(33-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H2,26,27,32)/t21-,22-,23+,24+/m0/s1
InChIKeyZHPISHJZWJVZCN-CJRSTVEYSA-N
XLogP2.45
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(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]-3-(4-methoxyphenyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(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]-3-(4-methoxyphenyl)urea (CID 11913149) is 1-[(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]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(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]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(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]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-[(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]-3-(4-methoxyphenyl)urea?
The InChIKey is ZHPISHJZWJVZCN-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-30(12-17-6-4-3-5-7-17)13-19-14-31(29-28-19)22-16-35-23-21(15-34-24(22)23)27-25(32)26-18-8-10-20(33-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H2,26,27,32)/t21-,22-,23+,24+/m0/s1.
What are the key properties of 1-[(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]-3-(4-methoxyphenyl)urea?
1-[(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]-3-(4-methoxyphenyl)urea has a molecular weight of 478.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11913149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).