N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide

C25H27N7O — CID 139360444

IUPACN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc3cc(N4CCNCC4)ccc3cn2)c1
InChIInChI=1S/C25H27N7O/c1-31-17-28-30-24(31)8-5-18-3-2-4-21(13-18)29-25(33)23-15-20-14-22(7-6-19(20)16-27-23)32-11-9-26-10-12-32/h2-4,6-7,13-17,26H,5,8-12H2,1H3,(H,29,33)
InChIKeyWPJVMTWHVXDBDX-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.81
Rot. Bonds6

About N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide

N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide (PubChem CID 139360444) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide
PubChem CID139360444
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC NameN-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide
SMILESCn1cnnc1CCc1cccc(NC(=O)c2cc3cc(N4CCNCC4)ccc3cn2)c1
InChIInChI=1S/C25H27N7O/c1-31-17-28-30-24(31)8-5-18-3-2-4-21(13-18)29-25(33)23-15-20-14-22(7-6-19(20)16-27-23)32-11-9-26-10-12-32/h2-4,6-7,13-17,26H,5,8-12H2,1H3,(H,29,33)
InChIKeyWPJVMTWHVXDBDX-UHFFFAOYSA-N
XLogP2.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360849
6-cyclopropyl-5-(hydroxymethyl)-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]pyridine-2-carboxamide
CID 139360970
6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 139350041
3-[4-(benzylamino)phenyl]-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628526
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
CID 139360504
6-(2-hydroxyethyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350184
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 70738213
3-(3,5-dichlorophenyl)-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628739
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 155586911
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
2-chloro-N-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]benzamide
CID 46328429

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide?
The IUPAC name of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide (CID 139360444) is N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide is Cn1cnnc1CCc1cccc(NC(=O)c2cc3cc(N4CCNCC4)ccc3cn2)c1.
What is the InChIKey of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide?
The InChIKey is WPJVMTWHVXDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-31-17-28-30-24(31)8-5-18-3-2-4-21(13-18)29-25(33)23-15-20-14-22(7-6-19(20)16-27-23)32-11-9-26-10-12-32/h2-4,6-7,13-17,26H,5,8-12H2,1H3,(H,29,33).
What are the key properties of N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide?
N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-6-piperazin-1-ylisoquinoline-3-carboxamide is sourced from PubChem (CID 139360444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).