3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile

C28H34N6O — CID 155198686

IUPAC3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile
SMILESC=C(/N=C/C(=C\N)N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1O)c1cccc(C#N)c1
InChIInChI=1S/C28H34N6O/c1-21(23-9-7-8-22(16-23)17-29)31-19-25(18-30)34-20-27(32-26(34)35)12-14-28(15-13-27,33(2)3)24-10-5-4-6-11-24/h4-11,16,18-19,26,32,35H,1,12-15,20,30H2,2-3H3/b25-18+,31-19+
InChIKeyHDYITPHCIJAWFW-ALWIMONLSA-N
MW470.62 g/mol
LogP3.35
Rot. Bonds6

About 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile

3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile (PubChem CID 155198686) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile
PubChem CID155198686
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile
SMILESC=C(/N=C/C(=C\N)N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1O)c1cccc(C#N)c1
InChIInChI=1S/C28H34N6O/c1-21(23-9-7-8-22(16-23)17-29)31-19-25(18-30)34-20-27(32-26(34)35)12-14-28(15-13-27,33(2)3)24-10-5-4-6-11-24/h4-11,16,18-19,26,32,35H,1,12-15,20,30H2,2-3H3/b25-18+,31-19+
InChIKeyHDYITPHCIJAWFW-ALWIMONLSA-N
XLogP3.35
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile?
The IUPAC name of 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile (CID 155198686) is 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile.
What is the SMILES notation for 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile?
The canonical SMILES for 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile is C=C(/N=C/C(=C\N)N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1O)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile?
The InChIKey is HDYITPHCIJAWFW-ALWIMONLSA-N. The full InChI is InChI=1S/C28H34N6O/c1-21(23-9-7-8-22(16-23)17-29)31-19-25(18-30)34-20-27(32-26(34)35)12-14-28(15-13-27,33(2)3)24-10-5-4-6-11-24/h4-11,16,18-19,26,32,35H,1,12-15,20,30H2,2-3H3/b25-18+,31-19+.
What are the key properties of 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile?
3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile has a molecular weight of 470.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(E)-3-amino-2-[8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]prop-2-enylidene]amino]ethenyl]benzonitrile is sourced from PubChem (CID 155198686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).