4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

C22H28N4O3 — CID 155999561

IUPAC4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)c1nccn1CC(=O)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N4O3/c1-17(2)21-23-10-12-24(21)13-19(27)25-11-6-9-22(15-25)16-26(20(28)14-29-22)18-7-4-3-5-8-18/h3-5,7-8,10,12,17H,6,9,11,13-16H2,1-2H3
InChIKeyXMPHMWCKWCCCGF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.43
Rot. Bonds4

About 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (PubChem CID 155999561) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
PubChem CID155999561
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)c1nccn1CC(=O)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N4O3/c1-17(2)21-23-10-12-24(21)13-19(27)25-11-6-9-22(15-25)16-26(20(28)14-29-22)18-7-4-3-5-8-18/h3-5,7-8,10,12,17H,6,9,11,13-16H2,1-2H3
InChIKeyXMPHMWCKWCCCGF-UHFFFAOYSA-N
XLogP2.43
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (CID 155999561) is 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is CC(C)c1nccn1CC(=O)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is XMPHMWCKWCCCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(2)21-23-10-12-24(21)13-19(27)25-11-6-9-22(15-25)16-26(20(28)14-29-22)18-7-4-3-5-8-18/h3-5,7-8,10,12,17H,6,9,11,13-16H2,1-2H3.
What are the key properties of 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).