(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C21H19N5O — CID 6964977

IUPAC(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@H]2[C@H](Cc2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O/c1-14(27)26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)9-15-5-3-2-4-6-15/h2-7,17-19,25H,8-9,11H2,1H3/b25-20+/t17?,18-,19+/m1/s1
InChIKeyKFGUFMMZRTYSJE-JKKGRPLNSA-N
MW357.42 g/mol
LogP2.46
Rot. Bonds2

About (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 6964977) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID6964977
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@H]2[C@H](Cc2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O/c1-14(27)26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)9-15-5-3-2-4-6-15/h2-7,17-19,25H,8-9,11H2,1H3/b25-20+/t17?,18-,19+/m1/s1
InChIKeyKFGUFMMZRTYSJE-JKKGRPLNSA-N
XLogP2.46
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.46
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

(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103494
(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11903620
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239
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
(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237530
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7182838
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431
(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11861626

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 6964977) is (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@H]2[C@H](Cc2ccccc2)C1(C#N)C#N.
What is the InChIKey of (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is KFGUFMMZRTYSJE-JKKGRPLNSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14(27)26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)9-15-5-3-2-4-6-15/h2-7,17-19,25H,8-9,11H2,1H3/b25-20+/t17?,18-,19+/m1/s1.
What are the key properties of (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6964977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).