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

C25H36N4O — CID 130200968

IUPAC3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1CC1
InChIInChI=1S/C25H36N4O/c1-23(2,17-26)18-28-19-24(29(22(28)30)16-20-10-11-20)12-14-25(15-13-24,27(3)4)21-8-6-5-7-9-21/h5-9,20H,10-16,18-19H2,1-4H3
InChIKeyBRHFVBVCHLLBKF-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.45
Rot. Bonds6

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

3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 130200968) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID130200968
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1CC1
InChIInChI=1S/C25H36N4O/c1-23(2,17-26)18-28-19-24(29(22(28)30)16-20-10-11-20)12-14-25(15-13-24,27(3)4)21-8-6-5-7-9-21/h5-9,20H,10-16,18-19H2,1-4H3
InChIKeyBRHFVBVCHLLBKF-UHFFFAOYSA-N
XLogP4.45
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 130200968) is 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1CC1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is BRHFVBVCHLLBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-23(2,17-26)18-28-19-24(29(22(28)30)16-20-10-11-20)12-14-25(15-13-24,27(3)4)21-8-6-5-7-9-21/h5-9,20H,10-16,18-19H2,1-4H3.
What are the key properties of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 408.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 130200968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).