2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide

C20H18N6O2 — CID 7307228

IUPAC2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\[C@@H](C#N)C2=CCNC[C@@H]2[C@@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N
InChIInChI=1S/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,15-16,18,25-26H,6,8-9H2,(H2,24,27)/b25-19+/t15-,16-,18+/m0/s1
InChIKeyCHUHEGLNMKSMIR-NPIFKOQBSA-N
MW374.40 g/mol
LogP0.99
Rot. Bonds4

About 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide

2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide (PubChem CID 7307228) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
PubChem CID7307228
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\[C@@H](C#N)C2=CCNC[C@@H]2[C@@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N
InChIInChI=1S/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,15-16,18,25-26H,6,8-9H2,(H2,24,27)/b25-19+/t15-,16-,18+/m0/s1
InChIKeyCHUHEGLNMKSMIR-NPIFKOQBSA-N
XLogP0.99
TPSA159.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.99
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'}

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Related Compounds

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
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
2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
CID 11891700
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
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
ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965400
[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
(5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isochromene-5,7,7-tricarbonitrile
CID 11891698
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium
CID 7307291
(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
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide (CID 7307228) is 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide is [H]/N=C1\[C@@H](C#N)C2=CCNC[C@@H]2[C@@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N.
What is the InChIKey of 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide?
The InChIKey is CHUHEGLNMKSMIR-NPIFKOQBSA-N. The full InChI is InChI=1S/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,15-16,18,25-26H,6,8-9H2,(H2,24,27)/b25-19+/t15-,16-,18+/m0/s1.
What are the key properties of 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide?
2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide has a molecular weight of 374.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide is sourced from PubChem (CID 7307228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).