4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate

C51H64N4O2 — CID 159333233

IUPAC4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate
SMILESCC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cncc2ccccc12.COC(=O)c1ccc(C)c(C(C)(C)C)c1.Cc1[nH]nc2ccc(C(C)(C)C)cc12
InChIInChI=1S/2C13H15N.C13H18O2.C12H16N2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-9-6-7-10(12(14)15-5)8-11(9)13(2,3)4;1-8-10-7-9(12(2,3)4)5-6-11(10)14-13-8/h2*4-9H,1-3H3;6-8H,1-5H3;5-7H,1-4H3,(H,13,14)
InChIKeyLFFFMHJOFZDIHA-UHFFFAOYSA-N
MW765.10 g/mol
LogP13.31
Rot. Bonds1

About 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate

4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate (PubChem CID 159333233) has the molecular formula C51H64N4O2 and a molecular weight of 765.10 g/mol. Its IUPAC name is 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate.

Molecular Properties

Compound Name4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate
PubChem CID159333233
Molecular FormulaC51H64N4O2
Molecular Weight765.10 g/mol
Exact Mass764.50
IUPAC Name4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate
SMILESCC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cncc2ccccc12.COC(=O)c1ccc(C)c(C(C)(C)C)c1.Cc1[nH]nc2ccc(C(C)(C)C)cc12
InChIInChI=1S/2C13H15N.C13H18O2.C12H16N2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-9-6-7-10(12(14)15-5)8-11(9)13(2,3)4;1-8-10-7-9(12(2,3)4)5-6-11(10)14-13-8/h2*4-9H,1-3H3;6-8H,1-5H3;5-7H,1-4H3,(H,13,14)
InChIKeyLFFFMHJOFZDIHA-UHFFFAOYSA-N
XLogP13.31
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 3-tert-butyl-2H-indazole-5-carboxylate
CID 59436662
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl phenazine-2-carboxylate
CID 617185
methyl 3-methyl-2-quinolin-4-ylbenzimidazole-5-carboxylate
CID 139001927
methyl 7-methylphenanthridine-9-carboxylate
CID 46873131
methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 134039289
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
bis(4-tert-butyl-1H-indazole);5-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;4-tert-butylisoquinoline;7-tert-butylisoquinoline;3-tert-butyl-1,6-naphthyridine;3-tert-butyl-1,8-naphthyridine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-propan-2-ylisoquinoline
CID 160597576
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515
1-(3,4-dimethoxyphenyl)-1-isoquinolin-4-ylethanol
CID 134913621

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate?
The IUPAC name of 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate (CID 159333233) is 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate.
What is the SMILES notation for 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate?
The canonical SMILES for 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate is CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cncc2ccccc12.COC(=O)c1ccc(C)c(C(C)(C)C)c1.Cc1[nH]nc2ccc(C(C)(C)C)cc12.
What is the InChIKey of 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate?
The InChIKey is LFFFMHJOFZDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.C13H18O2.C12H16N2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-9-6-7-10(12(14)15-5)8-11(9)13(2,3)4;1-8-10-7-9(12(2,3)4)5-6-11(10)14-13-8/h2*4-9H,1-3H3;6-8H,1-5H3;5-7H,1-4H3,(H,13,14).
What are the key properties of 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate?
4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate has a molecular weight of 765.10 g/mol, XLogP of 13.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methyl 3-tert-butyl-4-methylbenzoate is sourced from PubChem (CID 159333233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).