1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

C21H34N8O2 — CID 146067525

IUPAC1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(CC)nc3C)C1)C2
InChIInChI=1S/C21H34N8O2/c1-5-27(6-2)20(30)22-10-18-19-13-31-21(15-29(19)25-23-18)8-9-26(14-21)11-17-12-28(7-3)24-16(17)4/h12H,5-11,13-15H2,1-4H3,(H,22,30)
InChIKeyQGMDMBJFVYRQKF-UHFFFAOYSA-N
MW430.56 g/mol
LogP1.53
Rot. Bonds7

About 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (PubChem CID 146067525) has the molecular formula C21H34N8O2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
PubChem CID146067525
Molecular FormulaC21H34N8O2
Molecular Weight430.56 g/mol
Exact Mass430.28
IUPAC Name1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(CC)nc3C)C1)C2
InChIInChI=1S/C21H34N8O2/c1-5-27(6-2)20(30)22-10-18-19-13-31-21(15-29(19)25-23-18)8-9-26(14-21)11-17-12-28(7-3)24-16(17)4/h12H,5-11,13-15H2,1-4H3,(H,22,30)
InChIKeyQGMDMBJFVYRQKF-UHFFFAOYSA-N
XLogP1.53
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (CID 146067525) is 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(Cc3cn(CC)nc3C)C1)C2.
What is the InChIKey of 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The InChIKey is QGMDMBJFVYRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O2/c1-5-27(6-2)20(30)22-10-18-19-13-31-21(15-29(19)25-23-18)8-9-26(14-21)11-17-12-28(7-3)24-16(17)4/h12H,5-11,13-15H2,1-4H3,(H,22,30).
What are the key properties of 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea has a molecular weight of 430.56 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is sourced from PubChem (CID 146067525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).