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

C29H36N4O — CID 130202595

IUPAC2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccccc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O/c1-31(2)29(26-13-4-3-5-14-26)17-15-28(16-18-29)22-32(21-25-12-7-6-11-24(25)19-30)27(34)33(28)20-23-9-8-10-23/h3-7,11-14,23H,8-10,15-18,20-22H2,1-2H3
InChIKeyCOXCTWQMLFTBNV-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.37
Rot. Bonds6

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

2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 130202595) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID130202595
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccccc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O/c1-31(2)29(26-13-4-3-5-14-26)17-15-28(16-18-29)22-32(21-25-12-7-6-11-24(25)19-30)27(34)33(28)20-23-9-8-10-23/h3-7,11-14,23H,8-10,15-18,20-22H2,1-2H3
InChIKeyCOXCTWQMLFTBNV-UHFFFAOYSA-N
XLogP5.37
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]methyl]benzonitrile?
The IUPAC name of 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 130202595) is 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccccc1C#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]methyl]benzonitrile?
The InChIKey is COXCTWQMLFTBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-31(2)29(26-13-4-3-5-14-26)17-15-28(16-18-29)22-32(21-25-12-7-6-11-24(25)19-30)27(34)33(28)20-23-9-8-10-23/h3-7,11-14,23H,8-10,15-18,20-22H2,1-2H3.
What are the key properties of 2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
2-[[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 456.63 g/mol, XLogP of 5.37, 6 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]methyl]benzonitrile is sourced from PubChem (CID 130202595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).