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

C25H28N6O2 — CID 138585654

IUPACN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C25H28N6O2/c1-16(2)31-8-6-17(7-9-31)25-28-22(15-33-25)24(32)29-23-11-20-10-18(4-5-19(20)12-26-23)21-13-27-30(3)14-21/h4-5,10-17H,6-9H2,1-3H3,(H,26,29,32)
InChIKeyMINZQUQYOBWGPZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.46
Rot. Bonds5

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

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 138585654) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID138585654
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C25H28N6O2/c1-16(2)31-8-6-17(7-9-31)25-28-22(15-33-25)24(32)29-23-11-20-10-18(4-5-19(20)12-26-23)21-13-27-30(3)14-21/h4-5,10-17H,6-9H2,1-3H3,(H,26,29,32)
InChIKeyMINZQUQYOBWGPZ-UHFFFAOYSA-N
XLogP4.46
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10899753, Example 112
CID 147294050
US10899753, Example 100
CID 149768327
US10899753, Example 95
CID 150527924
US10899753, Example 65
CID 151191720
US10899753, Example 92
CID 152452266
2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
CID 138585706
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 138586401
US10899753, Example 107
CID 146859558
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 138586354
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide
CID 155490002
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 132056019
2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
CID 138585585

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (CID 138585654) is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is CC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1.
What is the InChIKey of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is MINZQUQYOBWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16(2)31-8-6-17(7-9-31)25-28-22(15-33-25)24(32)29-23-11-20-10-18(4-5-19(20)12-26-23)21-13-27-30(3)14-21/h4-5,10-17H,6-9H2,1-3H3,(H,26,29,32).
What are the key properties of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 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-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).