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

C18H20N4O2 — CID 7127469

IUPAC(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3C)[C@@]12C#N
InChIInChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-9-7-6-8-12(13)3)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22)/t14-,16+,17+/m0/s1
InChIKeyZRYQSMSNNDYECM-USXIJHARSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds5

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

(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7127469) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7127469
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3C)[C@@]12C#N
InChIInChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-9-7-6-8-12(13)3)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22)/t14-,16+,17+/m0/s1
InChIKeyZRYQSMSNNDYECM-USXIJHARSA-N
XLogP2.21
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
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

(1R,5S,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736730
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
2-amino-6-(2,4-dimethylphenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3374690
(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065788
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982385
(1S,5R,6S)-2-amino-6-(2,6-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982389
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7045565
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
2-amino-6-(3,4-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381183
2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3371540

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7127469) is (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3C)[C@@]12C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ZRYQSMSNNDYECM-USXIJHARSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-9-7-6-8-12(13)3)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22)/t14-,16+,17+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.21, 5 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-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7127469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).