4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

C29H36N4O — CID 130201482

IUPAC4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O/c1-3-31(2)29(25-10-5-4-6-11-25)18-16-28(17-19-29)22-32(26-14-12-23(20-30)13-15-26)27(34)33(28)21-24-8-7-9-24/h4-6,10-15,24H,3,7-9,16-19,21-22H2,1-2H3
InChIKeyYLPSIPQOCXLNJA-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.76
Rot. Bonds6

About 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 130201482) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID130201482
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O/c1-3-31(2)29(25-10-5-4-6-11-25)18-16-28(17-19-29)22-32(26-14-12-23(20-30)13-15-26)27(34)33(28)21-24-8-7-9-24/h4-6,10-15,24H,3,7-9,16-19,21-22H2,1-2H3
InChIKeyYLPSIPQOCXLNJA-UHFFFAOYSA-N
XLogP5.76
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (CID 130201482) is 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is CCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)N2CC1CCC1.
What is the InChIKey of 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is YLPSIPQOCXLNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-3-31(2)29(25-10-5-4-6-11-25)18-16-28(17-19-29)22-32(26-14-12-23(20-30)13-15-26)27(34)33(28)21-24-8-7-9-24/h4-6,10-15,24H,3,7-9,16-19,21-22H2,1-2H3.
What are the key properties of 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile has a molecular weight of 456.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 130201482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).