N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide

C23H23N7O — CID 166382545

IUPACN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccccc3-n3ccnn3)c3cnccc23)CC1
InChIInChI=1S/C23H23N7O/c1-28-12-14-29(15-13-28)21-7-6-20(19-16-24-9-8-17(19)21)26-23(31)18-4-2-3-5-22(18)30-11-10-25-27-30/h2-11,16H,12-15H2,1H3,(H,26,31)
InChIKeyPEVXKHPBPNAMQO-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.82
Rot. Bonds4

About N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide

N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide (PubChem CID 166382545) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
PubChem CID166382545
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccccc3-n3ccnn3)c3cnccc23)CC1
InChIInChI=1S/C23H23N7O/c1-28-12-14-29(15-13-28)21-7-6-20(19-16-24-9-8-17(19)21)26-23(31)18-4-2-3-5-22(18)30-11-10-25-27-30/h2-11,16H,12-15H2,1H3,(H,26,31)
InChIKeyPEVXKHPBPNAMQO-UHFFFAOYSA-N
XLogP2.82
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
CID 166382537
2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
N-(2-acetylphenyl)-2-(triazol-1-yl)benzamide
CID 122140618
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
3-fluoro-N-[2-(triazol-1-yl)phenyl]pyridine-4-carboxamide
CID 115645903
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide
CID 166418145
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
2-(4-acetylpiperazin-1-yl)-N-pyridin-3-ylbenzamide
CID 123428745
N-[2-(triazol-1-yl)phenyl]pyridazine-4-carboxamide
CID 75448348
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide (CID 166382545) is N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide is CN1CCN(c2ccc(NC(=O)c3ccccc3-n3ccnn3)c3cnccc23)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide?
The InChIKey is PEVXKHPBPNAMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-28-12-14-29(15-13-28)21-7-6-20(19-16-24-9-8-17(19)21)26-23(31)18-4-2-3-5-22(18)30-11-10-25-27-30/h2-11,16H,12-15H2,1H3,(H,26,31).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide?
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide has a molecular weight of 413.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide is sourced from PubChem (CID 166382545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).