3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide

C26H23N5O2 — CID 123738786

IUPAC3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCCC#Cc1cccc2cc(C(C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H23N5O2/c1-3-4-9-18-10-8-11-19-16-21(17(2)30-25(32)23-24(27)29-15-14-28-23)31(26(33)22(18)19)20-12-6-5-7-13-20/h5-8,10-17H,3H2,1-2H3,(H2,27,29)(H,30,32)
InChIKeyGQYWZCWIWGQTAU-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.62
Rot. Bonds4

About 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide

3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 123738786) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
PubChem CID123738786
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCCC#Cc1cccc2cc(C(C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H23N5O2/c1-3-4-9-18-10-8-11-19-16-21(17(2)30-25(32)23-24(27)29-15-14-28-23)31(26(33)22(18)19)20-12-6-5-7-13-20/h5-8,10-17H,3H2,1-2H3,(H2,27,29)(H,30,32)
InChIKeyGQYWZCWIWGQTAU-UHFFFAOYSA-N
XLogP3.62
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083
2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358541
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665
N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
CID 118004264
3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259134
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide
CID 167225545
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
6-(1-aminoethyl)-3-methyl-5-phenyl-[1,2]thiazolo[4,5-c]pyridin-4-one;3-amino-N-[1-(3-methyl-4-oxo-5-phenyl-[1,2]thiazolo[4,5-c]pyridin-6-yl)ethyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid
CID 159712062
2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-amino-N-[(1R)-1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003666

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide (CID 123738786) is 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide is CCC#Cc1cccc2cc(C(C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is GQYWZCWIWGQTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-3-4-9-18-10-8-11-19-16-21(17(2)30-25(32)23-24(27)29-15-14-28-23)31(26(33)22(18)19)20-12-6-5-7-13-20/h5-8,10-17H,3H2,1-2H3,(H2,27,29)(H,30,32).
What are the key properties of 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).