1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea

C19H28N8O3 — CID 154578813

IUPAC1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)CCn3cccn3)C1)C2
InChIInChI=1S/C19H28N8O3/c1-24(2)18(29)20-11-15-16-12-30-19(14-27(16)23-22-15)6-3-8-25(13-19)17(28)5-10-26-9-4-7-21-26/h4,7,9H,3,5-6,8,10-14H2,1-2H3,(H,20,29)
InChIKeyROMUYMSVMVCYQP-UHFFFAOYSA-N
MW416.49 g/mol
LogP0.23
Rot. Bonds5

About 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea

1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea (PubChem CID 154578813) has the molecular formula C19H28N8O3 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
PubChem CID154578813
Molecular FormulaC19H28N8O3
Molecular Weight416.49 g/mol
Exact Mass416.23
IUPAC Name1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)CCn3cccn3)C1)C2
InChIInChI=1S/C19H28N8O3/c1-24(2)18(29)20-11-15-16-12-30-19(14-27(16)23-22-15)6-3-8-25(13-19)17(28)5-10-26-9-4-7-21-26/h4,7,9H,3,5-6,8,10-14H2,1-2H3,(H,20,29)
InChIKeyROMUYMSVMVCYQP-UHFFFAOYSA-N
XLogP0.23
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea (CID 154578813) is 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea is CN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)CCn3cccn3)C1)C2.
What is the InChIKey of 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The InChIKey is ROMUYMSVMVCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O3/c1-24(2)18(29)20-11-15-16-12-30-19(14-27(16)23-22-15)6-3-8-25(13-19)17(28)5-10-26-9-4-7-21-26/h4,7,9H,3,5-6,8,10-14H2,1-2H3,(H,20,29).
What are the key properties of 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea has a molecular weight of 416.49 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[1'-(3-pyrazol-1-ylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea is sourced from PubChem (CID 154578813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).