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

C22H22N6O2 — CID 138585660

IUPACN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)cn1
InChIInChI=1S/C22H22N6O2/c1-28-12-18(11-25-28)15-2-3-16-10-24-20(9-17(16)8-15)27-21(29)19-13-30-22(26-19)14-4-6-23-7-5-14/h2-3,8-14,23H,4-7H2,1H3,(H,24,27,29)
InChIKeyJNJVQDSSISRESS-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.34
Rot. Bonds4

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

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 138585660) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
PubChem CID138585660
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)cn1
InChIInChI=1S/C22H22N6O2/c1-28-12-18(11-25-28)15-2-3-16-10-24-20(9-17(16)8-15)27-21(29)19-13-30-22(26-19)14-4-6-23-7-5-14/h2-3,8-14,23H,4-7H2,1H3,(H,24,27,29)
InChIKeyJNJVQDSSISRESS-UHFFFAOYSA-N
XLogP3.34
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (CID 138585660) is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)cn1.
What is the InChIKey of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The InChIKey is JNJVQDSSISRESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-28-12-18(11-25-28)15-2-3-16-10-24-20(9-17(16)8-15)27-21(29)19-13-30-22(26-19)14-4-6-23-7-5-14/h2-3,8-14,23H,4-7H2,1H3,(H,24,27,29).
What are the key properties of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).