3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide

C22H26ClN6O2+ — CID 153047831

IUPAC3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
SMILESCC(NC(=O)c1ncc[nH+]c1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/p+1
InChIKeyVGYUHRPWZUCLEF-UHFFFAOYSA-O
MW441.94 g/mol
LogP2.05
Rot. Bonds6

About 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide

3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide (PubChem CID 153047831) has the molecular formula C22H26ClN6O2+ and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
PubChem CID153047831
Molecular FormulaC22H26ClN6O2+
Molecular Weight441.94 g/mol
Exact Mass441.18
IUPAC Name3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
SMILESCC(NC(=O)c1ncc[nH+]c1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/p+1
InChIKeyVGYUHRPWZUCLEF-UHFFFAOYSA-O
XLogP2.05
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide with MolForge

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Related Compounds

N-((2-Morpholin-4-yl-pyridin-3-yl)methyl)-6-(4-chlorophenyl)-pyrazine-2-carboxamide
CID 52950155
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(7-chloroisoquinolin-1-yl)pyrazine-2-carboxamide
CID 118873236
US9670212, 148 3-amino-N-{[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl}pyrazine-2-carboxamide
CID 56944312
US9670212, 105 3-amino-N-{[3-(2-methylphenyl)quinolin-2-yl]methyl}-5-morpholin-4-ylpyrazine-2-carboxamide
CID 56944702
US9670212, 70 3-amino-N-({3-[2-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl}methyl)pyrazine-2-carboxamide
CID 56944986
US9670212, 71 3-amino-N-({3-[4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl}methyl)pyrazine-2-carboxamide
CID 56944987
US9670212, 72 3-amino-N-({3-[3-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl}methyl)pyrazine-2-carboxamide
CID 66799946
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-morpholin-4-ylpyrazine-2-carboxamide
CID 171352801
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097759
[8-chloro-3-[1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 77602925
[3-[1-[[2-Amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone
CID 77602933

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide (CID 153047831) is 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide is CC(NC(=O)c1ncc[nH+]c1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The InChIKey is VGYUHRPWZUCLEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/p+1.
What are the key properties of 3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
3-amino-N-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 2.05, 6 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-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 153047831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).