(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione

C22H20N4O2 — CID 153279165

IUPAC(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3ccn(C)n3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C22H20N4O2/c1-21(2)17-10-13-26(18-11-12-25(4)24-18)20(28)22(17,14-16(23-3)19(21)27)15-8-6-5-7-9-15/h5-12,14H,13H2,1-2,4H3/t22-/m1/s1
InChIKeySDRSKAXEMHDZHS-JOCHJYFZSA-N
MW372.43 g/mol
LogP3.04
Rot. Bonds2

About (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione

(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione (PubChem CID 153279165) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
PubChem CID153279165
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3ccn(C)n3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C22H20N4O2/c1-21(2)17-10-13-26(18-11-12-25(4)24-18)20(28)22(17,14-16(23-3)19(21)27)15-8-6-5-7-9-15/h5-12,14H,13H2,1-2,4H3/t22-/m1/s1
InChIKeySDRSKAXEMHDZHS-JOCHJYFZSA-N
XLogP3.04
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-4-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279072
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279244
(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
CID 153279168
(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylimidazol-2-yl)-8a-phenyl-3H-isoquinoline-1,6-dione;(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylimidazol-2-yl)-8a-phenyl-3H-isoquinoline-1,6-dione;9,9-dimethyl-4a-phenyl-6,7-dihydro-4H-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 160995565
(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one
CID 153279219
(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
CID 153279274
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187807
(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187861
3-[methyl-(3-phenylcyclobutyl)amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
CID 166293940
(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279260

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione?
The IUPAC name of (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione (CID 153279165) is (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione?
The canonical SMILES for (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione is [C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3ccn(C)n3)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione?
The InChIKey is SDRSKAXEMHDZHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-21(2)17-10-13-26(18-11-12-25(4)24-18)20(28)22(17,14-16(23-3)19(21)27)15-8-6-5-7-9-15/h5-12,14H,13H2,1-2,4H3/t22-/m1/s1.
What are the key properties of (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione?
(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione has a molecular weight of 372.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 153279165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).