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

C22H36N6O3 — CID 146067639

IUPAC1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3(C)CCCCC3)C1)C2
InChIInChI=1S/C22H36N6O3/c1-4-26(5-2)20(30)23-13-17-18-14-31-22(16-28(18)25-24-17)11-12-27(15-22)19(29)21(3)9-7-6-8-10-21/h4-16H2,1-3H3,(H,23,30)
InChIKeyDPNUXVCURSMUNV-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.30
Rot. Bonds5

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

1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (PubChem CID 146067639) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)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-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
PubChem CID146067639
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3(C)CCCCC3)C1)C2
InChIInChI=1S/C22H36N6O3/c1-4-26(5-2)20(30)23-13-17-18-14-31-22(16-28(18)25-24-17)11-12-27(15-22)19(29)21(3)9-7-6-8-10-21/h4-16H2,1-3H3,(H,23,30)
InChIKeyDPNUXVCURSMUNV-UHFFFAOYSA-N
XLogP2.30
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)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-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (CID 146067639) is 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)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-methylcyclohexanecarbonyl)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-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3(C)CCCCC3)C1)C2.
What is the InChIKey of 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The InChIKey is DPNUXVCURSMUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-4-26(5-2)20(30)23-13-17-18-14-31-22(16-28(18)25-24-17)11-12-27(15-22)19(29)21(3)9-7-6-8-10-21/h4-16H2,1-3H3,(H,23,30).
What are the key properties of 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea has a molecular weight of 432.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is sourced from PubChem (CID 146067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).