2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide

C22H23N7O2 — CID 138585715

IUPAC2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)o2)CC1
InChIInChI=1S/C22H23N7O2/c1-27-5-7-29(8-6-27)22-24-13-19(31-22)21(30)26-20-10-17-9-15(3-4-16(17)11-23-20)18-12-25-28(2)14-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,26,30)
InChIKeyGAKQNTJZKYZWSG-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.63
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide (PubChem CID 138585715) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
PubChem CID138585715
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)o2)CC1
InChIInChI=1S/C22H23N7O2/c1-27-5-7-29(8-6-27)22-24-13-19(31-22)21(30)26-20-10-17-9-15(3-4-16(17)11-23-20)18-12-25-28(2)14-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,26,30)
InChIKeyGAKQNTJZKYZWSG-UHFFFAOYSA-N
XLogP2.63
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide (CID 138585715) is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide is CN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)o2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is GAKQNTJZKYZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-27-5-7-29(8-6-27)22-24-13-19(31-22)21(30)26-20-10-17-9-15(3-4-16(17)11-23-20)18-12-25-28(2)14-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,26,30).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 138585715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).