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

C17H17ClN4O2 — CID 8609029

IUPAC(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]21C#N
InChIInChI=1S/C17H17ClN4O2/c1-4-14(11-6-5-7-12(18)8-11)15(9-19)13(21)22-17(23-2,24-3)16(14,15)10-20/h5-8H,4H2,1-3H3,(H2,21,22)/t14-,15-,16+/m0/s1
InChIKeyADSQVRHSWRBUQY-HRCADAONSA-N
MW344.80 g/mol
LogP2.34
Rot. Bonds4

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

(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8609029) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8609029
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]21C#N
InChIInChI=1S/C17H17ClN4O2/c1-4-14(11-6-5-7-12(18)8-11)15(9-19)13(21)22-17(23-2,24-3)16(14,15)10-20/h5-8H,4H2,1-3H3,(H2,21,22)/t14-,15-,16+/m0/s1
InChIKeyADSQVRHSWRBUQY-HRCADAONSA-N
XLogP2.34
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610434
(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
2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 2827341
(1S,5R)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608874
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609002
(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
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
CID 8610664
5-(3-chlorophenyl)-5-ethyl-1,4-dihydroimidazol-2-amine
CID 79510115
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CC[C@]1(c2cccc(Cl)c2)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]21C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ADSQVRHSWRBUQY-HRCADAONSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-4-14(11-6-5-7-12(18)8-11)15(9-19)13(21)22-17(23-2,24-3)16(14,15)10-20/h5-8H,4H2,1-3H3,(H2,21,22)/t14-,15-,16+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 344.80 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-amino-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8609029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).