tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H39N7O3 — CID 73388856

IUPACtert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2cn1
InChIInChI=1S/C34H39N7O3/c1-22-35-20-30(39(22)5)24-9-10-29(31(16-24)43-6)38-32-17-26-15-23(7-8-25(26)18-36-32)27-19-37-41(21-27)28-11-13-40(14-12-28)33(42)44-34(2,3)4/h7-10,15-21,28H,11-14H2,1-6H3,(H,36,38)
InChIKeyVOVRMAJVRJAGAJ-UHFFFAOYSA-N
MW593.73 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 73388856) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID73388856
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Nametert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2cn1
InChIInChI=1S/C34H39N7O3/c1-22-35-20-30(39(22)5)24-9-10-29(31(16-24)43-6)38-32-17-26-15-23(7-8-25(26)18-36-32)27-19-37-41(21-27)28-11-13-40(14-12-28)33(42)44-34(2,3)4/h7-10,15-21,28H,11-14H2,1-6H3,(H,36,38)
InChIKeyVOVRMAJVRJAGAJ-UHFFFAOYSA-N
XLogP7.13
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 73388856) is tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2cn1.
What is the InChIKey of tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VOVRMAJVRJAGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-22-35-20-30(39(22)5)24-9-10-29(31(16-24)43-6)38-32-17-26-15-23(7-8-25(26)18-36-32)27-19-37-41(21-27)28-11-13-40(14-12-28)33(42)44-34(2,3)4/h7-10,15-21,28H,11-14H2,1-6H3,(H,36,38).
What are the key properties of tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 73388856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).