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

C26H40N4O2 — CID 166647371

IUPAC3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-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)N2CC1(O)CCC1
InChIInChI=1S/C26H40N4O2/c1-23(2,17-27)18-29-19-24(30(22(29)31)20-25(32)11-8-12-25)13-15-26(16-14-24,28(3)4)21-9-6-5-7-10-21/h5-7,9-10,22,31-32H,8,11-16,18-20H2,1-4H3
InChIKeyLISVXYHPDRJCAF-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.11
Rot. Bonds6

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

3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 166647371) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID166647371
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-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)N2CC1(O)CCC1
InChIInChI=1S/C26H40N4O2/c1-23(2,17-27)18-29-19-24(30(22(29)31)20-25(32)11-8-12-25)13-15-26(16-14-24,28(3)4)21-9-6-5-7-10-21/h5-7,9-10,22,31-32H,8,11-16,18-20H2,1-4H3
InChIKeyLISVXYHPDRJCAF-UHFFFAOYSA-N
XLogP3.11
TPSA73.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanamide
CID 155431778
3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
CID 166647377
N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 138533857
3-[8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
CID 146430046
N-[1-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-methylpropan-2-yl]acetamide
CID 130202936
3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
CID 155200071
2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide
CID 130249204
8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-(2-methylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201304
4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
CID 118662229
3-[2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(oxetan-3-yl)propanamide
CID 155171150
8-(dimethylamino)-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-2-ol
CID 130222936
3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 118662153

Frequently Asked Questions

What is the IUPAC name of 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 166647371) is 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-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)N2CC1(O)CCC1.
What is the InChIKey of 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is LISVXYHPDRJCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-23(2,17-27)18-29-19-24(30(22(29)31)20-25(32)11-8-12-25)13-15-26(16-14-24,28(3)4)21-9-6-5-7-10-21/h5-7,9-10,22,31-32H,8,11-16,18-20H2,1-4H3.
What are the key properties of 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 440.63 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(dimethylamino)-2-hydroxy-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 166647371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).