2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide

C23H24N6O2 — CID 7236521

IUPAC2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N
InChIInChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/b28-22+/t18?,19-,21+/m1/s1
InChIKeySQDWJCCQQDJNQZ-CSESCQDGSA-N
MW416.49 g/mol
LogP2.11
Rot. Bonds6

About 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide

2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide (PubChem CID 7236521) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
PubChem CID7236521
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N
InChIInChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/b28-22+/t18?,19-,21+/m1/s1
InChIKeySQDWJCCQQDJNQZ-CSESCQDGSA-N
XLogP2.11
TPSA150.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
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,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
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-[(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,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
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
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
CID 11891700
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide?
The IUPAC name of 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) is 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide is [H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N.
What is the InChIKey of 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide?
The InChIKey is SQDWJCCQQDJNQZ-CSESCQDGSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/b28-22+/t18?,19-,21+/m1/s1.
What are the key properties of 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide?
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide has a molecular weight of 416.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide is sourced from PubChem (CID 7236521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).