3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

About 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (PubChem CID 118032373) has the molecular formula C33H25N7O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
PubChem CID	118032373
Molecular Formula	C33H25N7O2
Molecular Weight	551.61 g/mol
Exact Mass	551.21
IUPAC Name	3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
SMILES	C[C@@H](NC(=O)c1nc(C2=CCC=N2)cnc1N)c1cc2cccc(C#Cc3cccnc3)c2c(=O)n1-c1ccccc1
InChI	InChI=1S/C33H25N7O2/c1-21(38-32(41)30-31(34)37-20-27(39-30)26-13-7-17-36-26)28-18-24-10-5-9-23(15-14-22-8-6-16-35-19-22)29(24)33(42)40(28)25-11-3-2-4-12-25/h2-6,8-13,16-21H,7H2,1H3,(H2,34,37)(H,38,41)/t21-/m1/s1
InChIKey	PKNYHITZBKXSEE-OAQYLSRUSA-N
XLogP	4.46
TPSA	128.15 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (CID 118032373) is 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(C2=CCC=N2)cnc1N)c1cc2cccc(C#Cc3cccnc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The InChIKey is PKNYHITZBKXSEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H25N7O2/c1-21(38-32(41)30-31(34)37-20-27(39-30)26-13-7-17-36-26)28-18-24-10-5-9-23(15-14-22-8-6-16-35-19-22)29(24)33(42)40(28)25-11-3-2-4-12-25/h2-6,8-13,16-21H,7H2,1H3,(H2,34,37)(H,38,41)/t21-/m1/s1.

What are the key properties of 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118032373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).