8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide

C27H26N8O — CID 44515976

IUPAC8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide
SMILESCN1CCN(Cc2cnc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)[nH]2)CC1
InChIInChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)17-19-15-31-27(32-19)33-26(36)22-7-6-21(24-25(22)30-9-8-29-24)23-16-28-14-18-4-2-3-5-20(18)23/h2-9,14-16H,10-13,17H2,1H3,(H2,31,32,33,36)
InChIKeyLOPYOCUSLYQEQR-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.57
Rot. Bonds5

About 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide

8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide (PubChem CID 44515976) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide
PubChem CID44515976
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide
SMILESCN1CCN(Cc2cnc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)[nH]2)CC1
InChIInChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)17-19-15-31-27(32-19)33-26(36)22-7-6-21(24-25(22)30-9-8-29-24)23-16-28-14-18-4-2-3-5-20(18)23/h2-9,14-16H,10-13,17H2,1H3,(H2,31,32,33,36)
InChIKeyLOPYOCUSLYQEQR-UHFFFAOYSA-N
XLogP3.57
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide?
The IUPAC name of 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide (CID 44515976) is 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide is CN1CCN(Cc2cnc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)[nH]2)CC1.
What is the InChIKey of 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide?
The InChIKey is LOPYOCUSLYQEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)17-19-15-31-27(32-19)33-26(36)22-7-6-21(24-25(22)30-9-8-29-24)23-16-28-14-18-4-2-3-5-20(18)23/h2-9,14-16H,10-13,17H2,1H3,(H2,31,32,33,36).
What are the key properties of 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide?
8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isoquinolin-4-yl-N-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]quinoxaline-5-carboxamide is sourced from PubChem (CID 44515976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).