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

C30H38N4O — CID 130202581

IUPAC3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1cccc(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C30H38N4O/c1-3-32(2)30(27-13-5-4-6-14-27)17-15-29(16-18-30)23-33(21-26-12-8-11-25(19-26)20-31)28(35)34(29)22-24-9-7-10-24/h4-6,8,11-14,19,24H,3,7,9-10,15-18,21-23H2,1-2H3
InChIKeyKHVBGQXIDHWYFR-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.76
Rot. Bonds7

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

3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 130202581) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID130202581
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Name3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1cccc(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C30H38N4O/c1-3-32(2)30(27-13-5-4-6-14-27)17-15-29(16-18-30)23-33(21-26-12-8-11-25(19-26)20-31)28(35)34(29)22-24-9-7-10-24/h4-6,8,11-14,19,24H,3,7,9-10,15-18,21-23H2,1-2H3
InChIKeyKHVBGQXIDHWYFR-UHFFFAOYSA-N
XLogP5.76
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 130202581) is 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is CCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1cccc(C#N)c1)C(=O)N2CC1CCC1.
What is the InChIKey of 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is KHVBGQXIDHWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O/c1-3-32(2)30(27-13-5-4-6-14-27)17-15-29(16-18-30)23-33(21-26-12-8-11-25(19-26)20-31)28(35)34(29)22-24-9-7-10-24/h4-6,8,11-14,19,24H,3,7,9-10,15-18,21-23H2,1-2H3.
What are the key properties of 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 470.66 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclobutylmethyl)-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 130202581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).