(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid

C57H65N9O7 — CID 158367663

IUPAC(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3cccnc3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)c3cccnc3)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/2C19H21N3O2.C13H18N2O.C6H5NO2/c2*1-18(2)15-7-9-22(17(24)13-6-5-8-21-11-13)12-19(15,3)10-14(20-4)16(18)23;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;8-6(9)5-2-1-3-7-4-5/h2*5-6,8,10-11,15H,7,9,12H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;1-4H,(H,8,9)/t2*15-,19+;10-,13+;/m100./s1
InChIKeyGUFOQEOMTZQHSJ-IMMAIWKISA-N
MW988.20 g/mol
LogP8.72
Rot. Bonds3

About (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid

(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid (PubChem CID 158367663) has the molecular formula C57H65N9O7 and a molecular weight of 988.20 g/mol. Its IUPAC name is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid
PubChem CID158367663
Molecular FormulaC57H65N9O7
Molecular Weight988.20 g/mol
Exact Mass987.50
IUPAC Name(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3cccnc3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)c3cccnc3)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/2C19H21N3O2.C13H18N2O.C6H5NO2/c2*1-18(2)15-7-9-22(17(24)13-6-5-8-21-11-13)12-19(15,3)10-14(20-4)16(18)23;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;8-6(9)5-2-1-3-7-4-5/h2*5-6,8,10-11,15H,7,9,12H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;1-4H,(H,8,9)/t2*15-,19+;10-,13+;/m100./s1
InChIKeyGUFOQEOMTZQHSJ-IMMAIWKISA-N
XLogP8.72
TPSA192.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.20
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid?
The IUPAC name of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid (CID 158367663) is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid.
What is the SMILES notation for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid?
The canonical SMILES for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid is O=C(O)c1cccnc1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3cccnc3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)c3cccnc3)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 (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid?
The InChIKey is GUFOQEOMTZQHSJ-IMMAIWKISA-N. The full InChI is InChI=1S/2C19H21N3O2.C13H18N2O.C6H5NO2/c2*1-18(2)15-7-9-22(17(24)13-6-5-8-21-11-13)12-19(15,3)10-14(20-4)16(18)23;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;8-6(9)5-2-1-3-7-4-5/h2*5-6,8,10-11,15H,7,9,12H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;1-4H,(H,8,9)/t2*15-,19+;10-,13+;/m100./s1.
What are the key properties of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid?
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid has a molecular weight of 988.20 g/mol, XLogP of 8.72, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(pyridine-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;pyridine-3-carboxylic acid is sourced from PubChem (CID 158367663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).