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-ethylurea

C20H28N6O3 — CID 11911883

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-ethylurea
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CN(C)Cc2ccccc2)nn1
InChIInChI=1S/C20H28N6O3/c1-3-21-20(27)22-16-12-28-19-17(13-29-18(16)19)26-11-15(23-24-26)10-25(2)9-14-7-5-4-6-8-14/h4-8,11,16-19H,3,9-10,12-13H2,1-2H3,(H2,21,22,27)/t16-,17-,18+,19+/m0/s1
InChIKeyRWQUTEVMWANHEE-INDMIFKZSA-N
MW400.48 g/mol
LogP0.94
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-ethylurea

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-ethylurea (PubChem CID 11911883) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 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-ethylurea.

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-ethylurea
PubChem CID11911883
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
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-ethylurea
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CN(C)Cc2ccccc2)nn1
InChIInChI=1S/C20H28N6O3/c1-3-21-20(27)22-16-12-28-19-17(13-29-18(16)19)26-11-15(23-24-26)10-25(2)9-14-7-5-4-6-8-14/h4-8,11,16-19H,3,9-10,12-13H2,1-2H3,(H2,21,22,27)/t16-,17-,18+,19+/m0/s1
InChIKeyRWQUTEVMWANHEE-INDMIFKZSA-N
XLogP0.94
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.94
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-ethylurea 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-ethylurea?
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-ethylurea (CID 11911883) 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-ethylurea.
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-ethylurea?
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-ethylurea is CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CN(C)Cc2ccccc2)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-ethylurea?
The InChIKey is RWQUTEVMWANHEE-INDMIFKZSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-3-21-20(27)22-16-12-28-19-17(13-29-18(16)19)26-11-15(23-24-26)10-25(2)9-14-7-5-4-6-8-14/h4-8,11,16-19H,3,9-10,12-13H2,1-2H3,(H2,21,22,27)/t16-,17-,18+,19+/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-ethylurea?
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-ethylurea has a molecular weight of 400.48 g/mol, XLogP of 0.94, 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-ethylurea is sourced from PubChem (CID 11911883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).