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

C23H23N4O3+ — CID 7982374

IUPAC(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Oc4ccccc4)c3)[C@@]12C#N
InChIInChI=1S/C23H22N4O3/c1-3-28-23(29-4-2)22(15-25)19(21(22,14-24)20(26)27-23)16-9-8-12-18(13-16)30-17-10-6-5-7-11-17/h5-13,19H,3-4H2,1-2H3,(H2,26,27)/p+1/t19-,21-,22-/m1/s1
InChIKeyAERVTMBTUYVKII-CEMLEFRQSA-O
MW403.46 g/mol
LogP1.77
Rot. Bonds7

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

(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7982374) has the molecular formula C23H23N4O3+ and a molecular weight of 403.46 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7982374
Molecular FormulaC23H23N4O3+
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Oc4ccccc4)c3)[C@@]12C#N
InChIInChI=1S/C23H22N4O3/c1-3-28-23(29-4-2)22(15-25)19(21(22,14-24)20(26)27-23)16-9-8-12-18(13-16)30-17-10-6-5-7-11-17/h5-13,19H,3-4H2,1-2H3,(H2,26,27)/p+1/t19-,21-,22-/m1/s1
InChIKeyAERVTMBTUYVKII-CEMLEFRQSA-O
XLogP1.77
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.77
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,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
CID 7127472
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7321933
2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3355342
2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 825714
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7982374) is (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cccc(Oc4ccccc4)c3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is AERVTMBTUYVKII-CEMLEFRQSA-O. The full InChI is InChI=1S/C23H22N4O3/c1-3-28-23(29-4-2)22(15-25)19(21(22,14-24)20(26)27-23)16-9-8-12-18(13-16)30-17-10-6-5-7-11-17/h5-13,19H,3-4H2,1-2H3,(H2,26,27)/p+1/t19-,21-,22-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 403.46 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7982374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).