3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

C27H42N4O — CID 166647377

IUPAC3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(O)N2CC1CCC1
InChIInChI=1S/C27H42N4O/c1-5-29(4)27(23-12-7-6-8-13-23)16-14-26(15-17-27)21-30(20-25(2,3)19-28)24(32)31(26)18-22-10-9-11-22/h6-8,12-13,22,24,32H,5,9-11,14-18,20-21H2,1-4H3
InChIKeyMAXSEYUPRGZDPB-UHFFFAOYSA-N
MW438.66 g/mol
LogP4.39
Rot. Bonds7

About 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 166647377) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID166647377
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC Name3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(O)N2CC1CCC1
InChIInChI=1S/C27H42N4O/c1-5-29(4)27(23-12-7-6-8-13-23)16-14-26(15-17-27)21-30(20-25(2,3)19-28)24(32)31(26)18-22-10-9-11-22/h6-8,12-13,22,24,32H,5,9-11,14-18,20-21H2,1-4H3
InChIKeyMAXSEYUPRGZDPB-UHFFFAOYSA-N
XLogP4.39
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 166647377) is 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is CCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(O)N2CC1CCC1.
What is the InChIKey of 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is MAXSEYUPRGZDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O/c1-5-29(4)27(23-12-7-6-8-13-23)16-14-26(15-17-27)21-30(20-25(2,3)19-28)24(32)31(26)18-22-10-9-11-22/h6-8,12-13,22,24,32H,5,9-11,14-18,20-21H2,1-4H3.
What are the key properties of 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 438.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 166647377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).