(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C24H25N4O3+ — CID 7982442

IUPAC(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@H](c3cccc(OCc4ccccc4)c3)[C@@]12C#N
InChIInChI=1S/C24H24N4O3/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-11-8-12-19(13-18)29-14-17-9-6-5-7-10-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28)/p+1/t20-,22+,23+/m0/s1
InChIKeyXEDCGULLIWRHRD-MDNUFGMLSA-O
MW417.49 g/mol
LogP1.56
Rot. Bonds8

About (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7982442) has the molecular formula C24H25N4O3+ and a molecular weight of 417.49 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7982442
Molecular FormulaC24H25N4O3+
Molecular Weight417.49 g/mol
Exact Mass417.19
IUPAC Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@H](c3cccc(OCc4ccccc4)c3)[C@@]12C#N
InChIInChI=1S/C24H24N4O3/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-11-8-12-19(13-18)29-14-17-9-6-5-7-10-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28)/p+1/t20-,22+,23+/m0/s1
InChIKeyXEDCGULLIWRHRD-MDNUFGMLSA-O
XLogP1.56
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 4176616
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3350776
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359957
1-phenylmethoxy-3-propylbenzene
CID 58977798
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
CID 25108415

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7982442) is (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@H](c3cccc(OCc4ccccc4)c3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is XEDCGULLIWRHRD-MDNUFGMLSA-O. The full InChI is InChI=1S/C24H24N4O3/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-11-8-12-19(13-18)29-14-17-9-6-5-7-10-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28)/p+1/t20-,22+,23+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 417.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7982442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).