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

C25H23N3O2 — CID 11890015

IUPACethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@H](c2cccc3ccccc23)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C25H23N3O2/c1-2-30-24(29)25(15-27)22(19-13-7-9-16-8-3-4-10-17(16)19)20-12-6-5-11-18(20)21(14-26)23(25)28/h3-4,7-11,13,20-22,28H,2,5-6,12H2,1H3/b28-23+/t20-,21+,22-,25-/m1/s1
InChIKeyLHCULPDWZMKDLV-LECPPFJTSA-N
MW397.48 g/mol
LogP4.90
Rot. Bonds3

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

ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 11890015) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID11890015
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Nameethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@H](c2cccc3ccccc23)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C25H23N3O2/c1-2-30-24(29)25(15-27)22(19-13-7-9-16-8-3-4-10-17(16)19)20-12-6-5-11-18(20)21(14-26)23(25)28/h3-4,7-11,13,20-22,28H,2,5-6,12H2,1H3/b28-23+/t20-,21+,22-,25-/m1/s1
InChIKeyLHCULPDWZMKDLV-LECPPFJTSA-N
XLogP4.90
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.90
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 (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 (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 7358690
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11860351
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
(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
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11862508
ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965400
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 (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of 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) is ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@H](c2cccc3ccccc23)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is LHCULPDWZMKDLV-LECPPFJTSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-2-30-24(29)25(15-27)22(19-13-7-9-16-8-3-4-10-17(16)19)20-12-6-5-11-18(20)21(14-26)23(25)28/h3-4,7-11,13,20-22,28H,2,5-6,12H2,1H3/b28-23+/t20-,21+,22-,25-/m1/s1.
What are the key properties of ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 11890015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).