methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate

C27H28N4O3 — CID 130446691

IUPACmethyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cc(C(C)(C)C)nn3C)c3cnccc23)c1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)24-14-23(31(4)30-24)25(32)29-15-19-9-10-20(21-11-12-28-16-22(19)21)17-7-6-8-18(13-17)26(33)34-5/h6-14,16H,15H2,1-5H3,(H,29,32)
InChIKeyAMGFTJVGHGTGKZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.65
Rot. Bonds5

About methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 130446691) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID130446691
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cc(C(C)(C)C)nn3C)c3cnccc23)c1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)24-14-23(31(4)30-24)25(32)29-15-19-9-10-20(21-11-12-28-16-22(19)21)17-7-6-8-18(13-17)26(33)34-5/h6-14,16H,15H2,1-5H3,(H,29,32)
InChIKeyAMGFTJVGHGTGKZ-UHFFFAOYSA-N
XLogP4.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate (CID 130446691) is methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)c3cc(C(C)(C)C)nn3C)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is AMGFTJVGHGTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)24-14-23(31(4)30-24)25(32)29-15-19-9-10-20(21-11-12-28-16-22(19)21)17-7-6-8-18(13-17)26(33)34-5/h6-14,16H,15H2,1-5H3,(H,29,32).
What are the key properties of methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130446691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).