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

C21H21N3O2 — CID 11859201

IUPACethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2ccccc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-10,16-18,24H,2,6-7,11H2,1H3/b24-19+/t16-,17-,18+,21+/m1/s1
InChIKeyMMOHRNLJHGTZFZ-IZWGJUOHSA-N
MW347.42 g/mol
LogP3.74
Rot. Bonds3

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

ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 11859201) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID11859201
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2ccccc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-10,16-18,24H,2,6-7,11H2,1H3/b24-19+/t16-,17-,18+,21+/m1/s1
InChIKeyMMOHRNLJHGTZFZ-IZWGJUOHSA-N
XLogP3.74
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 7358690
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239
(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6929671
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965400
(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
CID 11861522
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11862508
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6964910

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 11859201) is ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is [H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2ccccc2)[C@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is MMOHRNLJHGTZFZ-IZWGJUOHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-10,16-18,24H,2,6-7,11H2,1H3/b24-19+/t16-,17-,18+,21+/m1/s1.
What are the key properties of ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 11859201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).