(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C20H24N5+ — CID 7307297

IUPAC(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CC)C[C@@H]2[C@H]([C@H]2C=CCCC2)C1(C#N)C#N
InChIInChI=1S/C20H23N5/c1-2-25-9-8-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)14-6-4-3-5-7-14/h4,6,8,14,16-18,24H,2-3,5,7,9,11H2,1H3/p+1/b24-19+/t14-,16?,17-,18-/m0/s1
InChIKeyAXSGLVKPGQKHPQ-LKKNCQORSA-O
MW334.45 g/mol
LogP1.63
Rot. Bonds2

About (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7307297) has the molecular formula C20H24N5+ and a molecular weight of 334.45 g/mol. Its IUPAC name is (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7307297
Molecular FormulaC20H24N5+
Molecular Weight334.45 g/mol
Exact Mass334.20
IUPAC Name(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CC)C[C@@H]2[C@H]([C@H]2C=CCCC2)C1(C#N)C#N
InChIInChI=1S/C20H23N5/c1-2-25-9-8-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)14-6-4-3-5-7-14/h4,6,8,14,16-18,24H,2-3,5,7,9,11H2,1H3/p+1/b24-19+/t14-,16?,17-,18-/m0/s1
InChIKeyAXSGLVKPGQKHPQ-LKKNCQORSA-O
XLogP1.63
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(8R,8aR)-2-ethyl-6-imino-8-pyridin-3-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7307732
(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236564
(8S,8aR)-8-(2,5-dichlorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099375
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558
(8S,8aR)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898446
(8S,8aS)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336521
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895382
(8S,8aR)-8-(2,6-dichlorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236545
(8R,8aR)-8-(3,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236554
(8R,8aS)-6-imino-2-propyl-8-thiophen-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336589
(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11860994

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 7307297) is (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](CC)C[C@@H]2[C@H]([C@H]2C=CCCC2)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is AXSGLVKPGQKHPQ-LKKNCQORSA-O. The full InChI is InChI=1S/C20H23N5/c1-2-25-9-8-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)14-6-4-3-5-7-14/h4,6,8,14,16-18,24H,2-3,5,7,9,11H2,1H3/p+1/b24-19+/t14-,16?,17-,18-/m0/s1.
What are the key properties of (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 334.45 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-[(1R)-cyclohex-2-en-1-yl]-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7307297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).