(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

C21H24N2O3 — CID 146248552

IUPAC(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCOCCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C21H24N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3/t17-,21+/m0/s1
InChIKeyVZOYVMWDYNBDFA-LAUBAEHRSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds4

About (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (PubChem CID 146248552) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
PubChem CID146248552
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCOCCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C21H24N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3/t17-,21+/m0/s1
InChIKeyVZOYVMWDYNBDFA-LAUBAEHRSA-N
XLogP2.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile with MolForge

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Related Compounds

(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187861
(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione
CID 146248429
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397917
1-(2-methoxyethyl)-3-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91913065
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
CID 146248650
(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 155139382
1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397976

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (CID 146248552) is (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is COCCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O.
What is the InChIKey of (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is VZOYVMWDYNBDFA-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-8,13,17H,9-12H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 146248552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).