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

C17H18N4O2 — CID 8609002

IUPAC(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@](C)(c3ccc(C)cc3)[C@@]12C#N
InChIInChI=1S/C17H18N4O2/c1-11-5-7-12(8-6-11)14(2)15(9-18)13(20)21-17(22-3,23-4)16(14,15)10-19/h5-8H,1-4H3,(H2,20,21)/t14-,15-,16+/m0/s1
InChIKeyVIGGKPSNVHRUHH-HRCADAONSA-N
MW310.36 g/mol
LogP1.60
Rot. Bonds3

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

(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8609002) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8609002
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@](C)(c3ccc(C)cc3)[C@@]12C#N
InChIInChI=1S/C17H18N4O2/c1-11-5-7-12(8-6-11)14(2)15(9-18)13(20)21-17(22-3,23-4)16(14,15)10-19/h5-8H,1-4H3,(H2,20,21)/t14-,15-,16+/m0/s1
InChIKeyVIGGKPSNVHRUHH-HRCADAONSA-N
XLogP1.60
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.60
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,6S)-2-amino-6-(3,4-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608928
2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 2827341
(1'S,5'R,6'R)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608488
(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-6-(3-chlorophenyl)-6-ethyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609029
(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
CID 7343930
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(4-chlorophenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609648
(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
CID 98073065
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609625
(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610440
(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609006
(1S,5R,6R)-2-amino-6-butyl-4,4-diethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610227

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-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-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@@]2(C#N)[C@](C)(c3ccc(C)cc3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is VIGGKPSNVHRUHH-HRCADAONSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-5-7-12(8-6-11)14(2)15(9-18)13(20)21-17(22-3,23-4)16(14,15)10-19/h5-8H,1-4H3,(H2,20,21)/t14-,15-,16+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.60, 3 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-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).