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-cyclohexylurea

C24H34N6O3 — CID 11911887

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-cyclohexylurea
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1
InChIInChI=1S/C24H34N6O3/c1-29(12-17-8-4-2-5-9-17)13-19-14-30(28-27-19)21-16-33-22-20(15-32-23(21)22)26-24(31)25-18-10-6-3-7-11-18/h2,4-5,8-9,14,18,20-23H,3,6-7,10-13,15-16H2,1H3,(H2,25,26,31)/t20-,21-,22+,23+/m0/s1
InChIKeyCRBFJOKPNPGLID-MYDTUXCISA-N
MW454.58 g/mol
LogP2.25
Rot. Bonds7

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-cyclohexylurea

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-cyclohexylurea (PubChem CID 11911887) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 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-cyclohexylurea.

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-cyclohexylurea
PubChem CID11911887
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
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-cyclohexylurea
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1
InChIInChI=1S/C24H34N6O3/c1-29(12-17-8-4-2-5-9-17)13-19-14-30(28-27-19)21-16-33-22-20(15-32-23(21)22)26-24(31)25-18-10-6-3-7-11-18/h2,4-5,8-9,14,18,20-23H,3,6-7,10-13,15-16H2,1H3,(H2,25,26,31)/t20-,21-,22+,23+/m0/s1
InChIKeyCRBFJOKPNPGLID-MYDTUXCISA-N
XLogP2.25
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclohexylurea with MolForge

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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-cyclohexylurea?
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-cyclohexylurea (CID 11911887) 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-cyclohexylurea.
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-cyclohexylurea?
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-cyclohexylurea is CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1.
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-cyclohexylurea?
The InChIKey is CRBFJOKPNPGLID-MYDTUXCISA-N. The full InChI is InChI=1S/C24H34N6O3/c1-29(12-17-8-4-2-5-9-17)13-19-14-30(28-27-19)21-16-33-22-20(15-32-23(21)22)26-24(31)25-18-10-6-3-7-11-18/h2,4-5,8-9,14,18,20-23H,3,6-7,10-13,15-16H2,1H3,(H2,25,26,31)/t20-,21-,22+,23+/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-cyclohexylurea?
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-cyclohexylurea has a molecular weight of 454.58 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyclohexylurea is sourced from PubChem (CID 11911887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).