4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile

C25H36N4O — CID 130202894

IUPAC4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCCC#N)C(=O)N2CC1CCC1
InChIInChI=1S/C25H36N4O/c1-27(2)25(22-11-4-3-5-12-22)15-13-24(14-16-25)20-28(18-7-6-17-26)23(30)29(24)19-21-9-8-10-21/h3-5,11-12,21H,6-10,13-16,18-20H2,1-2H3
InChIKeyWFMMIWXKLXPDCG-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.60
Rot. Bonds7

About 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile

4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile (PubChem CID 130202894) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile
PubChem CID130202894
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCCC#N)C(=O)N2CC1CCC1
InChIInChI=1S/C25H36N4O/c1-27(2)25(22-11-4-3-5-12-22)15-13-24(14-16-25)20-28(18-7-6-17-26)23(30)29(24)19-21-9-8-10-21/h3-5,11-12,21H,6-10,13-16,18-20H2,1-2H3
InChIKeyWFMMIWXKLXPDCG-UHFFFAOYSA-N
XLogP4.60
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile?
The IUPAC name of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile (CID 130202894) is 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile.
What is the SMILES notation for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile?
The canonical SMILES for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CCCC#N)C(=O)N2CC1CCC1.
What is the InChIKey of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile?
The InChIKey is WFMMIWXKLXPDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-27(2)25(22-11-4-3-5-12-22)15-13-24(14-16-25)20-28(18-7-6-17-26)23(30)29(24)19-21-9-8-10-21/h3-5,11-12,21H,6-10,13-16,18-20H2,1-2H3.
What are the key properties of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile?
4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile has a molecular weight of 408.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]butanenitrile is sourced from PubChem (CID 130202894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).