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

C28H34N4O — CID 130201290

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34N4O/c1-30(2)28(24-12-4-3-5-13-24)17-15-27(16-18-28)21-31(25-14-7-6-11-23(25)19-29)26(33)32(27)20-22-9-8-10-22/h3-7,11-14,22H,8-10,15-18,20-21H2,1-2H3
InChIKeyAOLIJMPQNSNIJB-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.37
Rot. Bonds5

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

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 130201290) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID130201290
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34N4O/c1-30(2)28(24-12-4-3-5-13-24)17-15-27(16-18-28)21-31(25-14-7-6-11-23(25)19-29)26(33)32(27)20-22-9-8-10-22/h3-7,11-14,22H,8-10,15-18,20-21H2,1-2H3
InChIKeyAOLIJMPQNSNIJB-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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Related Compounds

4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
US10807988, Example SC_3268
CID 130200962
US10807988, Example SC_3263
CID 130200974
US10807988, Example SC_3156
CID 130201324
US10807988, Example SC_3155
CID 130201385
US10807988, Example SC_3088
CID 130201489
US10807988, Example SC_3008
CID 130200966
US10807988, Example SC_3115
CID 130200859
US10807988, Example SC_3071
CID 130201004
US10807988, Example SC_3060
CID 130201015
US10807988, Example SC_3077
CID 130201197
US10807988, Example SC_3052
CID 130201211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (CID 130201290) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 2-[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(c1ccccc1C#N)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is AOLIJMPQNSNIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-30(2)28(24-12-4-3-5-13-24)17-15-27(16-18-28)21-31(25-14-7-6-11-23(25)19-29)26(33)32(27)20-22-9-8-10-22/h3-7,11-14,22H,8-10,15-18,20-21H2,1-2H3.
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
2-[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 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 130201290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).