(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C23H21N4O2+ — CID 8609867

IUPAC(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(-c5ccccc5)cc4)[C@@]23C#N)O1
InChIInChI=1S/C23H20N4O2/c1-15-12-28-23(29-15)22(14-25)20(2,21(22,13-24)19(26)27-23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12H2,1-2H3,(H2,26,27)/p+1/t15-,20+,21+,22-,23-/m1/s1
InChIKeyVYPJYHIVBHOISV-RMVDANIJSA-O
MW385.45 g/mol
LogP1.19
Rot. Bonds2

About (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8609867) has the molecular formula C23H21N4O2+ and a molecular weight of 385.45 g/mol. Its IUPAC name is (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8609867
Molecular FormulaC23H21N4O2+
Molecular Weight385.45 g/mol
Exact Mass385.17
IUPAC Name(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(-c5ccccc5)cc4)[C@@]23C#N)O1
InChIInChI=1S/C23H20N4O2/c1-15-12-28-23(29-15)22(14-25)20(2,21(22,13-24)19(26)27-23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12H2,1-2H3,(H2,26,27)/p+1/t15-,20+,21+,22-,23-/m1/s1
InChIKeyVYPJYHIVBHOISV-RMVDANIJSA-O
XLogP1.19
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609697
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609542
(1'S,2R,4R,5'R)-2'-amino-6',6'-dibenzyl-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609513
CID 8609975
CID 8609975
(1'S,2R,4S,5'R,6'R)-2'-amino-6'-ethyl-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609828
(1'S,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608481
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608495
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609451
CID 8609946
CID 8609946
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-chlorophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609648
(1'S,2S,4R,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609548
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609625

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8609867) is (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is C[C@@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(c4ccc(-c5ccccc5)cc4)[C@@]23C#N)O1.
What is the InChIKey of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is VYPJYHIVBHOISV-RMVDANIJSA-O. The full InChI is InChI=1S/C23H20N4O2/c1-15-12-28-23(29-15)22(14-25)20(2,21(22,13-24)19(26)27-23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12H2,1-2H3,(H2,26,27)/p+1/t15-,20+,21+,22-,23-/m1/s1.
What are the key properties of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 385.45 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8609867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).