9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H28N4O3 — CID 155999145

IUPAC9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCC(=O)N1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N4O3/c1-18-23-11-15-24(18)12-5-8-20(27)25-13-9-22(10-14-25)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-7,11,15H,5,8-10,12-14,16-17H2,1H3
InChIKeyLCUJLTMSUONPTO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.40
Rot. Bonds5

About 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 155999145) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID155999145
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCC(=O)N1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N4O3/c1-18-23-11-15-24(18)12-5-8-20(27)25-13-9-22(10-14-25)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-7,11,15H,5,8-10,12-14,16-17H2,1H3
InChIKeyLCUJLTMSUONPTO-UHFFFAOYSA-N
XLogP2.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986058
9-[2-(2-methylphenyl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999107
10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155999641
4-phenyl-9-(3-phenylpropanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986038
10-[2-(2-oxopyrimidin-1-yl)acetyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986363
9-[2-(4-chlorophenyl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986070
1-[4-(2-methylimidazol-1-yl)butanoyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56914290
4-phenyl-8-[2-(2-propan-2-ylimidazol-1-yl)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999561
4-phenyl-8-propanoyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155986157
9-(2-methoxy-2-methylpropanoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985877
9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451063
8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999557

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 155999145) is 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nccn1CCCC(=O)N1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LCUJLTMSUONPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-18-23-11-15-24(18)12-5-8-20(27)25-13-9-22(10-14-25)17-26(21(28)16-29-22)19-6-3-2-4-7-19/h2-4,6-7,11,15H,5,8-10,12-14,16-17H2,1H3.
What are the key properties of 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155999145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).