3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

C28H34N4O — CID 130201478

IUPAC3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cccc(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34N4O/c1-30(2)28(24-11-4-3-5-12-24)16-14-27(15-17-28)21-31(25-13-7-10-23(18-25)19-29)26(33)32(27)20-22-8-6-9-22/h3-5,7,10-13,18,22H,6,8-9,14-17,20-21H2,1-2H3
InChIKeyHTILOEJXJGCVGX-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.37
Rot. Bonds5

About 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 130201478) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID130201478
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cccc(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34N4O/c1-30(2)28(24-11-4-3-5-12-24)16-14-27(15-17-28)21-31(25-13-7-10-23(18-25)19-29)26(33)32(27)20-22-8-6-9-22/h3-5,7,10-13,18,22H,6,8-9,14-17,20-21H2,1-2H3
InChIKeyHTILOEJXJGCVGX-UHFFFAOYSA-N
XLogP5.37
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (CID 130201478) is 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cccc(C#N)c1)C(=O)N2CC1CCC1.
What is the InChIKey of 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is HTILOEJXJGCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-30(2)28(24-11-4-3-5-12-24)16-14-27(15-17-28)21-31(25-13-7-10-23(18-25)19-29)26(33)32(27)20-22-8-6-9-22/h3-5,7,10-13,18,22H,6,8-9,14-17,20-21H2,1-2H3.
What are the key properties of 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile has a molecular weight of 442.61 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 130201478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).