ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate

C25H23N3O2 — CID 51614369

IUPACethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=CCCC[C@H]2[C@@H]1c1cccc2ccccc12
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/h3-4,7-11,13,20,22H,2,5-6,12,28H2,1H3/t20-,22+,25+/m1/s1
InChIKeyXGDGFATYQMYRDA-KJWPAHLWSA-N
MW397.48 g/mol
LogP4.47
Rot. Bonds3

About ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate

ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate (PubChem CID 51614369) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
PubChem CID51614369
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Nameethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=CCCC[C@H]2[C@@H]1c1cccc2ccccc12
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/h3-4,7-11,13,20,22H,2,5-6,12,28H2,1H3/t20-,22+,25+/m1/s1
InChIKeyXGDGFATYQMYRDA-KJWPAHLWSA-N
XLogP4.47
TPSA99.90 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 ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92770556
ethyl (1R,2S)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668102
ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668101
dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
CID 23964487
(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663275
ethyl (1R,2S,8aS)-2,3-dicyano-4-imino-1-(2-methoxyphenyl)-1,3,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 7358690
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 19581353
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
(4S,4aS)-2-amino-4-propyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 93022977
ethyl (1R,2S,8S)-3-amino-2,4-dicyano-6,6,8-trimethyl-1-phenyl-1,5,7,8-tetrahydronaphthalene-2-carboxylate
CID 51682615

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate (CID 51614369) is ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate is CCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=CCCC[C@H]2[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The InChIKey is XGDGFATYQMYRDA-KJWPAHLWSA-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/h3-4,7-11,13,20,22H,2,5-6,12,28H2,1H3/t20-,22+,25+/m1/s1.
What are the key properties of ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate?
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 51614369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).