(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C23H26N5+ — CID 7236564

IUPAC(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-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](c2ccc(C(C)C)cc2)C1(C#N)C#N
InChIInChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,19-21,27H,4,10,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m1/s1
InChIKeyJPJKBHHPUQHSBV-WWCCHOHVSA-O
MW372.50 g/mol
LogP2.56
Rot. Bonds3

About (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7236564) has the molecular formula C23H26N5+ and a molecular weight of 372.50 g/mol. Its IUPAC name is (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7236564
Molecular FormulaC23H26N5+
Molecular Weight372.50 g/mol
Exact Mass372.22
IUPAC Name(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-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](c2ccc(C(C)C)cc2)C1(C#N)C#N
InChIInChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,19-21,27H,4,10,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m1/s1
InChIKeyJPJKBHHPUQHSBV-WWCCHOHVSA-O
XLogP2.56
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.56
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 (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(5R,8R,8aS)-6-imino-2-propan-2-yl-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878202
(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
(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)-8-(2,5-dichlorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099375
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11891703
(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-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878414
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236541
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
CID 11895399
(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

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (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) is (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-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](c2ccc(C(C)C)cc2)C1(C#N)C#N.
What is the InChIKey of (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is JPJKBHHPUQHSBV-WWCCHOHVSA-O. The full InChI is InChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,19-21,27H,4,10,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m1/s1.
What are the key properties of (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 372.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7236564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).