(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride

C30H42Cl2N4O6 — CID 162173984

IUPAC(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride
SMILESCOC(=O)Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C15H20N2O3.C13H18N2O.C2H3ClO2.ClH/c1-14(2)11-6-7-17(13(19)20-5)9-15(11,3)8-10(16-4)12(14)18;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;1-5-2(3)4;/h8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H3;1H/t11-,15+;10-,13+;;/m11../s1
InChIKeyGNQQSVPNDIOKCT-OBICNNCUSA-N
MW625.59 g/mol
LogP5.92
Rot. Bonds

About (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride

(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride (PubChem CID 162173984) has the molecular formula C30H42Cl2N4O6 and a molecular weight of 625.59 g/mol. Its IUPAC name is (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride
PubChem CID162173984
Molecular FormulaC30H42Cl2N4O6
Molecular Weight625.59 g/mol
Exact Mass624.25
IUPAC Name(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride
SMILESCOC(=O)Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C15H20N2O3.C13H18N2O.C2H3ClO2.ClH/c1-14(2)11-6-7-17(13(19)20-5)9-15(11,3)8-10(16-4)12(14)18;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;1-5-2(3)4;/h8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H3;1H/t11-,15+;10-,13+;;/m11../s1
InChIKeyGNQQSVPNDIOKCT-OBICNNCUSA-N
XLogP5.92
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 153279153
(4aR,8aR)-8a-ethyl-7-isocyano-5,5-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;1,1-difluoropropane
CID 159585852
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
methyl 4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 115269670
methyl 4-amino-3,3-dimethylpiperidine-1-carboxylate
CID 115269783
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
methyl 4-bromopiperidine-1-carboxylate
CID 174906499
methyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 82511495
methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595
methyl 4-(2,2-dimethylpiperidin-4-yl)piperazine-1-carboxylate
CID 115269382
methyl 2-tert-butyl-2-methylpiperazine-1-carboxylate
CID 175400977
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
CID 59287884

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride?
The IUPAC name of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride (CID 162173984) is (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride.
What is the SMILES notation for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride?
The canonical SMILES for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride is COC(=O)Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride?
The InChIKey is GNQQSVPNDIOKCT-OBICNNCUSA-N. The full InChI is InChI=1S/C15H20N2O3.C13H18N2O.C2H3ClO2.ClH/c1-14(2)11-6-7-17(13(19)20-5)9-15(11,3)8-10(16-4)12(14)18;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;1-5-2(3)4;/h8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H3;1H/t11-,15+;10-,13+;;/m11../s1.
What are the key properties of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride?
(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride has a molecular weight of 625.59 g/mol, XLogP of 5.92, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride is sourced from PubChem (CID 162173984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).