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

C28H34N4O2 — CID 130201004

IUPAC2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C28H34N4O2/c1-30(2)28(23-10-4-3-5-11-23)17-15-26(16-18-28)20-31(24-12-7-6-9-22(24)19-29)25(33)32(26)21-27(34)13-8-14-27/h3-7,9-12,34H,8,13-18,20-21H2,1-2H3
InChIKeyXELBQCXFESHMJP-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.49
Rot. Bonds5

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

2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 130201004) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID130201004
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C28H34N4O2/c1-30(2)28(23-10-4-3-5-11-23)17-15-26(16-18-28)20-31(24-12-7-6-9-22(24)19-29)25(33)32(26)21-27(34)13-8-14-27/h3-7,9-12,34H,8,13-18,20-21H2,1-2H3
InChIKeyXELBQCXFESHMJP-UHFFFAOYSA-N
XLogP4.49
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10807988, Example SC_3088
CID 130201489
US10807988, Example SC_3115
CID 130200859
US10807988, Example SC_3060
CID 130201015
US10807988, Example SC_3077
CID 130201197
US10807988, Example SC_3112
CID 130201220
cis-1-(Cyclobutyl-methyl)-8-dimethylamino-3,8-diphenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201242
US10807988, Example SC_3061
CID 130201244
US10807988, Example SC_3090
CID 130201290
US10807988, Example SC_3274
CID 130201350
US10807988, Example SC_3272
CID 130201437
US10807988, Example SC_3072
CID 130201478
US10807988, Example SC_3033
CID 130201482

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (CID 130201004) is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-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)N2CC1(O)CCC1.
What is the InChIKey of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is XELBQCXFESHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-30(2)28(23-10-4-3-5-11-23)17-15-26(16-18-28)20-31(24-12-7-6-9-22(24)19-29)25(33)32(26)21-27(34)13-8-14-27/h3-7,9-12,34H,8,13-18,20-21H2,1-2H3.
What are the key properties of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile has a molecular weight of 458.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 130201004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).