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

C19H22ClN4O2+ — CID 8610434

IUPAC(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](CC)(c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C19H21ClN4O2/c1-4-16(13-8-7-9-14(20)10-13)17(11-21)15(23)24-19(25-5-2,26-6-3)18(16,17)12-22/h7-10H,4-6H2,1-3H3,(H2,23,24)/p+1/t16-,17+,18-/m1/s1
InChIKeyYYMCWMTUANDZMT-FGTMMUONSA-O
MW373.86 g/mol
LogP1.20
Rot. Bonds6

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

(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8610434) has the molecular formula C19H22ClN4O2+ and a molecular weight of 373.86 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8610434
Molecular FormulaC19H22ClN4O2+
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](CC)(c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C19H21ClN4O2/c1-4-16(13-8-7-9-14(20)10-13)17(11-21)15(23)24-19(25-5-2,26-6-3)18(16,17)12-22/h7-10H,4-6H2,1-3H3,(H2,23,24)/p+1/t16-,17+,18-/m1/s1
InChIKeyYYMCWMTUANDZMT-FGTMMUONSA-O
XLogP1.20
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610358
(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608554
(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609029
(1S,5R,6S)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610367
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7319551
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
CID 8610664
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
(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
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
5-(3-chlorophenyl)-5-ethyl-1,4-dihydroimidazol-2-amine
CID 79510115
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 8610434) is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@](CC)(c3cccc(Cl)c3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is YYMCWMTUANDZMT-FGTMMUONSA-O. The full InChI is InChI=1S/C19H21ClN4O2/c1-4-16(13-8-7-9-14(20)10-13)17(11-21)15(23)24-19(25-5-2,26-6-3)18(16,17)12-22/h7-10H,4-6H2,1-3H3,(H2,23,24)/p+1/t16-,17+,18-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 373.86 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8610434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).