1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide

C22H20N6O3 — CID 135254277

IUPAC1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)c2ncco2)CC1
InChIInChI=1S/C22H20N6O3/c29-20(14-3-6-28(7-4-14)22(30)21-23-5-8-31-21)27-19-10-17-9-15(18-12-25-26-13-18)1-2-16(17)11-24-19/h1-2,5,8-14H,3-4,6-7H2,(H,25,26)(H,24,27,29)
InChIKeyUMHCPGXHWAFDSP-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.10
Rot. Bonds4

About 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide

1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 135254277) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID135254277
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)c2ncco2)CC1
InChIInChI=1S/C22H20N6O3/c29-20(14-3-6-28(7-4-14)22(30)21-23-5-8-31-21)27-19-10-17-9-15(18-12-25-26-13-18)1-2-16(17)11-24-19/h1-2,5,8-14H,3-4,6-7H2,(H,25,26)(H,24,27,29)
InChIKeyUMHCPGXHWAFDSP-UHFFFAOYSA-N
XLogP3.10
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide (CID 135254277) is 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide is O=C(Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)c2ncco2)CC1.
What is the InChIKey of 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is UMHCPGXHWAFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c29-20(14-3-6-28(7-4-14)22(30)21-23-5-8-31-21)27-19-10-17-9-15(18-12-25-26-13-18)1-2-16(17)11-24-19/h1-2,5,8-14H,3-4,6-7H2,(H,25,26)(H,24,27,29).
What are the key properties of 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazole-2-carbonyl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 135254277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).