(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride

C99H132Cl2N12O14 — CID 163823449

IUPAC(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
SMILESCl.Cl.[C-]#[N+]C1=CC2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC=C2C(C)(C)C1=O
InChIInChI=1S/4C18H24N2O3.C14H18N2O.C13H16N2O.2ClH/c4*1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;1-13(2)11-6-7-16(5)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h4*8,10H,9,11H2,1-6H3;6,8H,7,9H2,1-3,5H3;5,7,15H,6,8H2,1-3H3;2*1H/t3*18-;;14-;13-;;/m110.11../s1
InChIKeyDRQLSCRDRLFWJJ-DNYTXCBCSA-N
MW1785.12 g/mol
LogP19.38
Rot. Bonds

About (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride

(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride (PubChem CID 163823449) has the molecular formula C99H132Cl2N12O14 and a molecular weight of 1785.12 g/mol. Its IUPAC name is (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
PubChem CID163823449
Molecular FormulaC99H132Cl2N12O14
Molecular Weight1785.12 g/mol
Exact Mass1782.94
IUPAC Name(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
SMILESCl.Cl.[C-]#[N+]C1=CC2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC=C2C(C)(C)C1=O
InChIInChI=1S/4C18H24N2O3.C14H18N2O.C13H16N2O.2ClH/c4*1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;1-13(2)11-6-7-16(5)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h4*8,10H,9,11H2,1-6H3;6,8H,7,9H2,1-3,5H3;5,7,15H,6,8H2,1-3H3;2*1H/t3*18-;;14-;13-;;/m110.11../s1
InChIKeyDRQLSCRDRLFWJJ-DNYTXCBCSA-N
XLogP19.38
TPSA262.01 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.12
LogP ≤ 519.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;bis(tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;tetrahydrochloride
CID 160117378
(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;hydrochloride
CID 161698976
(4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron
CID 162228538
(8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
CID 163435181
(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride
CID 163834522

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?
The IUPAC name of (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride (CID 163823449) is (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride.
What is the SMILES notation for (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?
The canonical SMILES for (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride is Cl.Cl.[C-]#[N+]C1=CC2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC=C2C(C)(C)C1=O.
What is the InChIKey of (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?
The InChIKey is DRQLSCRDRLFWJJ-DNYTXCBCSA-N. The full InChI is InChI=1S/4C18H24N2O3.C14H18N2O.C13H16N2O.2ClH/c4*1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;1-13(2)11-6-7-16(5)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h4*8,10H,9,11H2,1-6H3;6,8H,7,9H2,1-3,5H3;5,7,15H,6,8H2,1-3H3;2*1H/t3*18-;;14-;13-;;/m110.11../s1.
What are the key properties of (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?
(8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride has a molecular weight of 1785.12 g/mol, XLogP of 19.38, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aS)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;bis(tert-butyl (8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate);tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride is sourced from PubChem (CID 163823449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).