ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C22H23N3O3 — CID 7358690

IUPACethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\C2=CCCC[C@H]2[C@H](c2ccccc2OC)[C@](C#N)(C(=O)OCC)C1C#N
InChIInChI=1S/C22H23N3O3/c1-3-28-21(26)22(13-24)17(12-23)20(25)15-9-5-4-8-14(15)19(22)16-10-6-7-11-18(16)27-2/h6-7,9-11,14,17,19,25H,3-5,8H2,1-2H3/b25-20+/t14-,17?,19-,22-/m1/s1
InChIKeyMQBLLWQJNAVDCE-ZGSHILGDSA-N
MW377.44 g/mol
LogP3.75
Rot. Bonds4

About ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate

ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 7358690) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID7358690
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\C2=CCCC[C@H]2[C@H](c2ccccc2OC)[C@](C#N)(C(=O)OCC)C1C#N
InChIInChI=1S/C22H23N3O3/c1-3-28-21(26)22(13-24)17(12-23)20(25)15-9-5-4-8-14(15)19(22)16-10-6-7-11-18(16)27-2/h6-7,9-11,14,17,19,25H,3-5,8H2,1-2H3/b25-20+/t14-,17?,19-,22-/m1/s1
InChIKeyMQBLLWQJNAVDCE-ZGSHILGDSA-N
XLogP3.75
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11890015
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 51614369
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92770556
(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 997151
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163261
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 7358690) is ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate is [H]/N=C1\C2=CCCC[C@H]2[C@H](c2ccccc2OC)[C@](C#N)(C(=O)OCC)C1C#N.
What is the InChIKey of ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is MQBLLWQJNAVDCE-ZGSHILGDSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-28-21(26)22(13-24)17(12-23)20(25)15-9-5-4-8-14(15)19(22)16-10-6-7-11-18(16)27-2/h6-7,9-11,14,17,19,25H,3-5,8H2,1-2H3/b25-20+/t14-,17?,19-,22-/m1/s1.
What are the key properties of ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7358690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).