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

C22H21N5O2 — CID 7307329

IUPACmethyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(C(=O)OC)cc2)[C@H]2CN(CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H21N5O2/c1-3-27-9-8-18-17(11-27)19(14-4-6-15(7-5-14)21(28)29-2)16(10-23)20(26)22(18,12-24)13-25/h4-8,16-17,19,26H,3,9,11H2,1-2H3/b26-20+/t16-,17-,19+/m0/s1
InChIKeyPCSIKCVFRNRBPS-DOVCCBQNSA-N
MW387.44 g/mol
LogP2.64
Rot. Bonds3

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

methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate (PubChem CID 7307329) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
PubChem CID7307329
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Namemethyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(C(=O)OC)cc2)[C@H]2CN(CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H21N5O2/c1-3-27-9-8-18-17(11-27)19(14-4-6-15(7-5-14)21(28)29-2)16(10-23)20(26)22(18,12-24)13-25/h4-8,16-17,19,26H,3,9,11H2,1-2H3/b26-20+/t16-,17-,19+/m0/s1
InChIKeyPCSIKCVFRNRBPS-DOVCCBQNSA-N
XLogP2.64
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.64
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-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 1003386
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236400
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate (CID 7307329) is methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate is [H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(C(=O)OC)cc2)[C@H]2CN(CC)CC=C2C1(C#N)C#N.
What is the InChIKey of methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
The InChIKey is PCSIKCVFRNRBPS-DOVCCBQNSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-27-9-8-18-17(11-27)19(14-4-6-15(7-5-14)21(28)29-2)16(10-23)20(26)22(18,12-24)13-25/h4-8,16-17,19,26H,3,9,11H2,1-2H3/b26-20+/t16-,17-,19+/m0/s1.
What are the key properties of methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate?
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate is sourced from PubChem (CID 7307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).