3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride

C24H28ClN3O2 — CID 126744903

IUPAC3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C#N)c2)C1=O.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-19-23(28)27(22-9-5-8-21(16-22)17-25)18-24(29-19)11-14-26(15-12-24)13-10-20-6-3-2-4-7-20;/h2-9,16,19H,10-15,18H2,1H3;1H
InChIKeyAHLOZOHOQXAQLV-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.81
Rot. Bonds4

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

3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride (PubChem CID 126744903) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
PubChem CID126744903
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C#N)c2)C1=O.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-19-23(28)27(22-9-5-8-21(16-22)17-25)18-24(29-19)11-14-26(15-12-24)13-10-20-6-3-2-4-7-20;/h2-9,16,19H,10-15,18H2,1H3;1H
InChIKeyAHLOZOHOQXAQLV-UHFFFAOYSA-N
XLogP3.81
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
CID 118562353
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971251
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
CID 126744804
4-(2-chlorophenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567608
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 129026773
2-(hydroxymethyl)-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562362
9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride (CID 126744903) is 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride is CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C#N)c2)C1=O.Cl.
What is the InChIKey of 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride?
The InChIKey is AHLOZOHOQXAQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.ClH/c1-19-23(28)27(22-9-5-8-21(16-22)17-25)18-24(29-19)11-14-26(15-12-24)13-10-20-6-3-2-4-7-20;/h2-9,16,19H,10-15,18H2,1H3;1H.
What are the key properties of 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride?
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 126744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).