2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide

C22H23N6O3+ — CID 7182729

IUPAC2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccc(OCC(N)=O)c(OC)c2)C1(C#N)C#N
InChIInChI=1S/C22H22N6O3/c1-28-6-5-14-15(8-23)21(27)22(11-24,12-25)20(16(14)9-28)13-3-4-17(18(7-13)30-2)31-10-19(26)29/h3-5,7,15-16,20,27H,6,9-10H2,1-2H3,(H2,26,29)/p+1/b27-21+/t15?,16-,20-/m0/s1
InChIKeyVEDKQJIHHMVSDO-VNOFZWJNSA-O
MW419.47 g/mol
LogP-0.08
Rot. Bonds5

About 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide

2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide (PubChem CID 7182729) has the molecular formula C22H23N6O3+ and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
PubChem CID7182729
Molecular FormulaC22H23N6O3+
Molecular Weight419.47 g/mol
Exact Mass419.18
IUPAC Name2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccc(OCC(N)=O)c(OC)c2)C1(C#N)C#N
InChIInChI=1S/C22H22N6O3/c1-28-6-5-14-15(8-23)21(27)22(11-24,12-25)20(16(14)9-28)13-3-4-17(18(7-13)30-2)31-10-19(26)29/h3-5,7,15-16,20,27H,6,9-10H2,1-2H3,(H2,26,29)/p+1/b27-21+/t15?,16-,20-/m0/s1
InChIKeyVEDKQJIHHMVSDO-VNOFZWJNSA-O
XLogP-0.08
TPSA161.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(5R,8S,8aR)-6-imino-8-(3-methoxy-4-propoxyphenyl)-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236265
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
(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
(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
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-(1,3-benzodioxol-5-yl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895395
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
CID 11891700
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481
2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
CID 7307228
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
CID 7236521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide (CID 7182729) is 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide is [H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccc(OCC(N)=O)c(OC)c2)C1(C#N)C#N.
What is the InChIKey of 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is VEDKQJIHHMVSDO-VNOFZWJNSA-O. The full InChI is InChI=1S/C22H22N6O3/c1-28-6-5-14-15(8-23)21(27)22(11-24,12-25)20(16(14)9-28)13-3-4-17(18(7-13)30-2)31-10-19(26)29/h3-5,7,15-16,20,27H,6,9-10H2,1-2H3,(H2,26,29)/p+1/b27-21+/t15?,16-,20-/m0/s1.
What are the key properties of 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide?
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 419.47 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 7182729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).