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

C17H17ClN4O2 — CID 7982368

IUPAC(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C17H17ClN4O2/c1-3-23-17(24-4-2)16(10-20)13(11-6-5-7-12(18)8-11)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)/t13-,15-,16-/m1/s1
InChIKeyHCNZUIHWQIHWTD-FVQBIDKESA-N
MW344.80 g/mol
LogP2.55
Rot. Bonds5

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

(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7982368) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7982368
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N
InChIInChI=1S/C17H17ClN4O2/c1-3-23-17(24-4-2)16(10-20)13(11-6-5-7-12(18)8-11)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)/t13-,15-,16-/m1/s1
InChIKeyHCNZUIHWQIHWTD-FVQBIDKESA-N
XLogP2.55
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.55
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,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
2-amino-6-(3,4-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381183
(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-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3355342
2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3354288
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7982368) is (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[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-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is HCNZUIHWQIHWTD-FVQBIDKESA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-3-23-17(24-4-2)16(10-20)13(11-6-5-7-12(18)8-11)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)/t13-,15-,16-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 344.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7982368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).