3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile

C24H27N3O2 — CID 118562359

IUPAC3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile
SMILESCC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H27N3O2/c1-19-23(28)27(22-8-3-2-4-9-22)18-24(29-19)11-14-26(15-12-24)13-10-20-6-5-7-21(16-20)17-25/h2-9,16,19H,10-15,18H2,1H3
InChIKeyORXZYLUNARJXOL-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.39
Rot. Bonds4

About 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile

3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile (PubChem CID 118562359) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile
PubChem CID118562359
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile
SMILESCC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H27N3O2/c1-19-23(28)27(22-8-3-2-4-9-22)18-24(29-19)11-14-26(15-12-24)13-10-20-6-5-7-21(16-20)17-25/h2-9,16,19H,10-15,18H2,1H3
InChIKeyORXZYLUNARJXOL-UHFFFAOYSA-N
XLogP3.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile with MolForge

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Related Compounds

Methoxyacetylfentanyl
CID 968688
4-Phenyl-9-(2-phenylethyl)-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562375
2-Ethyl-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562510
4-(2-Chlorophenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567608
2-Methyl-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 102004349
2-(Hydroxymethyl)-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562362
9-[2-(2-Fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562384
9-Phenyl-2-(2-phenylethyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 118562428
9-[2-(3-Fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
(2S)-2-methyl-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562451
Methyl 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetate
CID 118562469
12-Phenyl-8-(2-phenylethyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118562538

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile?
The IUPAC name of 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile (CID 118562359) is 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile is CC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O.
What is the InChIKey of 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile?
The InChIKey is ORXZYLUNARJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-19-23(28)27(22-8-3-2-4-9-22)18-24(29-19)11-14-26(15-12-24)13-10-20-6-5-7-21(16-20)17-25/h2-9,16,19H,10-15,18H2,1H3.
What are the key properties of 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile?
3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzonitrile is sourced from PubChem (CID 118562359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).