methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate

C26H26N4O3 — CID 118928817

IUPACmethyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCCCc1cc(C(=O)NCc2ccc(-c3cccc(C(=O)OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C26H26N4O3/c1-4-6-20-14-24(30(2)29-20)25(31)28-15-19-9-10-21(22-11-12-27-16-23(19)22)17-7-5-8-18(13-17)26(32)33-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,31)
InChIKeyHEBNYVKKOXDSTE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.30
Rot. Bonds7

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

methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118928817) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118928817
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namemethyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCCCc1cc(C(=O)NCc2ccc(-c3cccc(C(=O)OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C26H26N4O3/c1-4-6-20-14-24(30(2)29-20)25(31)28-15-19-9-10-21(22-11-12-27-16-23(19)22)17-7-5-8-18(13-17)26(32)33-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,31)
InChIKeyHEBNYVKKOXDSTE-UHFFFAOYSA-N
XLogP4.30
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate (CID 118928817) is methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate is CCCc1cc(C(=O)NCc2ccc(-c3cccc(C(=O)OC)c3)c3ccncc23)n(C)n1.
What is the InChIKey of methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is HEBNYVKKOXDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-4-6-20-14-24(30(2)29-20)25(31)28-15-19-9-10-21(22-11-12-27-16-23(19)22)17-7-5-8-18(13-17)26(32)33-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(1-methyl-3-propylpyrazole-5-carbonyl)amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).