N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H31N7O — CID 20903893

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)NCCC4=CCCCC4)n3n2)CC1
InChIInChI=1S/C21H31N7O/c1-26-13-15-27(16-14-26)20-8-7-18-23-24-19(28(18)25-20)9-10-21(29)22-12-11-17-5-3-2-4-6-17/h5,7-8H,2-4,6,9-16H2,1H3,(H,22,29)
InChIKeyPOVRGLSJFYOFBQ-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.82
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903893) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20903893
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)NCCC4=CCCCC4)n3n2)CC1
InChIInChI=1S/C21H31N7O/c1-26-13-15-27(16-14-26)20-8-7-18-23-24-19(28(18)25-20)9-10-21(29)22-12-11-17-5-3-2-4-6-17/h5,7-8H,2-4,6,9-16H2,1H3,(H,22,29)
InChIKeyPOVRGLSJFYOFBQ-UHFFFAOYSA-N
XLogP1.82
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903896
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903738
3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-propylpropanamide
CID 46275085
N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903861
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20903834
N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 46344919
N-(furan-2-ylmethyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903859
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783301
ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
CID 155778760
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904150
3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 20903740
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126457851

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903893) is N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CN1CCN(c2ccc3nnc(CCC(=O)NCCC4=CCCCC4)n3n2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is POVRGLSJFYOFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-26-13-15-27(16-14-26)20-8-7-18-23-24-19(28(18)25-20)9-10-21(29)22-12-11-17-5-3-2-4-6-17/h5,7-8H,2-4,6,9-16H2,1H3,(H,22,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 397.53 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).