methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate

C21H19N5O2 — CID 7307226

IUPACmethyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
SMILES[H]/N=C1\C(C#N)C2=CCN(C)C[C@H]2[C@@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O2/c1-26-8-7-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-3-5-14(6-4-13)20(27)28-2/h3-7,16-18,25H,8,10H2,1-2H3/b25-19+/t16?,17-,18-/m1/s1
InChIKeyXMSMWLHEJHDECV-OADPKVNKSA-N
MW373.42 g/mol
LogP2.25
Rot. Bonds2

About methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate

methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate (PubChem CID 7307226) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
PubChem CID7307226
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namemethyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
SMILES[H]/N=C1\C(C#N)C2=CCN(C)C[C@H]2[C@@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O2/c1-26-8-7-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-3-5-14(6-4-13)20(27)28-2/h3-7,16-18,25H,8,10H2,1-2H3/b25-19+/t16?,17-,18-/m1/s1
InChIKeyXMSMWLHEJHDECV-OADPKVNKSA-N
XLogP2.25
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate with MolForge

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Related Compounds

[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
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965400
(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
(8S,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
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
(8S,8aR)-6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11892339
6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate (CID 7307226) is methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate is [H]/N=C1\C(C#N)C2=CCN(C)C[C@H]2[C@@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N.
What is the InChIKey of methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The InChIKey is XMSMWLHEJHDECV-OADPKVNKSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26-8-7-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-3-5-14(6-4-13)20(27)28-2/h3-7,16-18,25H,8,10H2,1-2H3/b25-19+/t16?,17-,18-/m1/s1.
What are the key properties of methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate has a molecular weight of 373.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate is sourced from PubChem (CID 7307226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).