3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea

C20H32N8O2 — CID 146067622

IUPAC3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(C)nc3C)C1)C2
InChIInChI=1S/C20H32N8O2/c1-5-27(6-2)19(29)21-9-17-18-12-30-20(14-28(18)24-22-17)7-8-26(13-20)11-16-10-25(4)23-15(16)3/h10H,5-9,11-14H2,1-4H3,(H,21,29)
InChIKeyFXMBWIVMKLNUGN-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.05
Rot. Bonds6

About 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea

3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea (PubChem CID 146067622) has the molecular formula C20H32N8O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea
PubChem CID146067622
Molecular FormulaC20H32N8O2
Molecular Weight416.53 g/mol
Exact Mass416.26
IUPAC Name3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(C)nc3C)C1)C2
InChIInChI=1S/C20H32N8O2/c1-5-27(6-2)19(29)21-9-17-18-12-30-20(14-28(18)24-22-17)7-8-26(13-20)11-16-10-25(4)23-15(16)3/h10H,5-9,11-14H2,1-4H3,(H,21,29)
InChIKeyFXMBWIVMKLNUGN-UHFFFAOYSA-N
XLogP1.05
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea 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 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea?
The IUPAC name of 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea (CID 146067622) is 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea?
The canonical SMILES for 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(C)nc3C)C1)C2.
What is the InChIKey of 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea?
The InChIKey is FXMBWIVMKLNUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O2/c1-5-27(6-2)19(29)21-9-17-18-12-30-20(14-28(18)24-22-17)7-8-26(13-20)11-16-10-25(4)23-15(16)3/h10H,5-9,11-14H2,1-4H3,(H,21,29).
What are the key properties of 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea?
3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea has a molecular weight of 416.53 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-1,1-diethylurea is sourced from PubChem (CID 146067622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).