(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

C62H58N10O6 — CID 160995565

IUPAC(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
SMILESCC1(C)C2=CCNC(=O)C2(c2ccccc2)Cc2cnoc21.[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O
InChIInChI=1S/2C22H20N4O2.C18H18N2O2/c2*1-21(2)17-10-12-26(20-24-11-13-25(20)4)19(28)22(17,14-16(23-3)18(21)27)15-8-6-5-7-9-15;1-17(2)14-8-9-19-16(21)18(14,13-6-4-3-5-7-13)10-12-11-20-22-15(12)17/h2*5-11,13-14H,12H2,1-2,4H3;3-8,11H,9-10H2,1-2H3,(H,19,21)/t2*22-;/m10./s1
InChIKeyTVEVMUPKZWPSHX-UNDSNRBDSA-N
MW1039.21 g/mol
LogP8.59
Rot. Bonds5

About (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

(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 (PubChem CID 160995565) has the molecular formula C62H58N10O6 and a molecular weight of 1039.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160995565
Molecular FormulaC62H58N10O6
Molecular Weight1039.21 g/mol
Exact Mass1038.45
IUPAC Name(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
SMILESCC1(C)C2=CCNC(=O)C2(c2ccccc2)Cc2cnoc21.[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O
InChIInChI=1S/2C22H20N4O2.C18H18N2O2/c2*1-21(2)17-10-12-26(20-24-11-13-25(20)4)19(28)22(17,14-16(23-3)18(21)27)15-8-6-5-7-9-15;1-17(2)14-8-9-19-16(21)18(14,13-6-4-3-5-7-13)10-12-11-20-22-15(12)17/h2*5-11,13-14H,12H2,1-2,4H3;3-8,11H,9-10H2,1-2H3,(H,19,21)/t2*22-;/m10./s1
InChIKeyTVEVMUPKZWPSHX-UNDSNRBDSA-N
XLogP8.59
TPSA174.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2=CCNC(=O)C2(c2ccccc2)Cc2cnoc21.[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(c3nccn3C)CC=C2C(C)(C)C1=O.
What is the InChIKey of (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?
The InChIKey is TVEVMUPKZWPSHX-UNDSNRBDSA-N. The full InChI is InChI=1S/2C22H20N4O2.C18H18N2O2/c2*1-21(2)17-10-12-26(20-24-11-13-25(20)4)19(28)22(17,14-16(23-3)18(21)27)15-8-6-5-7-9-15;1-17(2)14-8-9-19-16(21)18(14,13-6-4-3-5-7-13)10-12-11-20-22-15(12)17/h2*5-11,13-14H,12H2,1-2,4H3;3-8,11H,9-10H2,1-2H3,(H,19,21)/t2*22-;/m10./s1.
What are the key properties of (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?
(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 has a molecular weight of 1039.21 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160995565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).