N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide

C26H24ClN5O3 — CID 171352801

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide
SMILESCC(NC(=O)c1cncc(N2CCOCC2)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H24ClN5O3/c1-17(29-25(33)21-15-28-16-23(30-21)31-10-12-35-13-11-31)22-14-18-6-5-9-20(27)24(18)26(34)32(22)19-7-3-2-4-8-19/h2-9,14-17H,10-13H2,1H3,(H,29,33)
InChIKeyUAUFWCZHNROVGG-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.76
Rot. Bonds5

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide (PubChem CID 171352801) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide
PubChem CID171352801
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide
SMILESCC(NC(=O)c1cncc(N2CCOCC2)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H24ClN5O3/c1-17(29-25(33)21-15-28-16-23(30-21)31-10-12-35-13-11-31)22-14-18-6-5-9-20(27)24(18)26(34)32(22)19-7-3-2-4-8-19/h2-9,14-17H,10-13H2,1H3,(H,29,33)
InChIKeyUAUFWCZHNROVGG-UHFFFAOYSA-N
XLogP3.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide (CID 171352801) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide is CC(NC(=O)c1cncc(N2CCOCC2)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide?
The InChIKey is UAUFWCZHNROVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-17(29-25(33)21-15-28-16-23(30-21)31-10-12-35-13-11-31)22-14-18-6-5-9-20(27)24(18)26(34)32(22)19-7-3-2-4-8-19/h2-9,14-17H,10-13H2,1H3,(H,29,33).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 171352801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).