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

C26H38N4O2 — CID 130201064

IUPAC3-[1-[cyclobutyl(hydroxy)methyl]-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)N2C(O)C1CCC1
InChIInChI=1S/C26H38N4O2/c1-24(2,17-27)18-29-19-25(30(23(29)32)22(31)20-9-8-10-20)13-15-26(16-14-25,28(3)4)21-11-6-5-7-12-21/h5-7,11-12,20,22,31H,8-10,13-16,18-19H2,1-4H3
InChIKeySSMJNMAYBSQZTN-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.16
Rot. Bonds6

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

3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 130201064) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID130201064
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name3-[1-[cyclobutyl(hydroxy)methyl]-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)N2C(O)C1CCC1
InChIInChI=1S/C26H38N4O2/c1-24(2,17-27)18-29-19-25(30(23(29)32)22(31)20-9-8-10-20)13-15-26(16-14-25,28(3)4)21-11-6-5-7-12-21/h5-7,11-12,20,22,31H,8-10,13-16,18-19H2,1-4H3
InChIKeySSMJNMAYBSQZTN-UHFFFAOYSA-N
XLogP4.16
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 130201064) is 3-[1-[cyclobutyl(hydroxy)methyl]-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-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-[cyclobutyl(hydroxy)methyl]-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)N2C(O)C1CCC1.
What is the InChIKey of 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is SSMJNMAYBSQZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-24(2,17-27)18-29-19-25(30(23(29)32)22(31)20-9-8-10-20)13-15-26(16-14-25,28(3)4)21-11-6-5-7-12-21/h5-7,11-12,20,22,31H,8-10,13-16,18-19H2,1-4H3.
What are the key properties of 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 438.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[cyclobutyl(hydroxy)methyl]-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 130201064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).