1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea

C16H27N5O2 — CID 118739795

IUPAC1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3nccn3C)CC2)C1
InChIInChI=1S/C16H27N5O2/c1-19(2)15(22)18-13-10-16(23-12-13)4-7-21(8-5-16)11-14-17-6-9-20(14)3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,22)
InChIKeyKOJCMBDLHFSXPK-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.81
Rot. Bonds3

About 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea

1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea (PubChem CID 118739795) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
PubChem CID118739795
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3nccn3C)CC2)C1
InChIInChI=1S/C16H27N5O2/c1-19(2)15(22)18-13-10-16(23-12-13)4-7-21(8-5-16)11-14-17-6-9-20(14)3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,22)
InChIKeyKOJCMBDLHFSXPK-UHFFFAOYSA-N
XLogP0.81
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea (CID 118739795) is 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea is CN(C)C(=O)NC1COC2(CCN(Cc3nccn3C)CC2)C1.
What is the InChIKey of 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea?
The InChIKey is KOJCMBDLHFSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-19(2)15(22)18-13-10-16(23-12-13)4-7-21(8-5-16)11-14-17-6-9-20(14)3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,22).
What are the key properties of 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea?
1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea has a molecular weight of 321.43 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea is sourced from PubChem (CID 118739795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).