[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C25H31N7O — CID 90514850

IUPAC[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H31N7O/c33-25(30-17-15-29(16-18-30)13-10-21-5-2-1-3-6-21)22-7-4-12-31(19-22)23-8-9-24(28-27-23)32-14-11-26-20-32/h1-3,5-6,8-9,11,14,20,22H,4,7,10,12-13,15-19H2
InChIKeyLVBSNKPLASIODC-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.27
Rot. Bonds6

About [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 90514850) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID90514850
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H31N7O/c33-25(30-17-15-29(16-18-30)13-10-21-5-2-1-3-6-21)22-7-4-12-31(19-22)23-8-9-24(28-27-23)32-14-11-26-20-32/h1-3,5-6,8-9,11,14,20,22H,4,7,10,12-13,15-19H2
InChIKeyLVBSNKPLASIODC-UHFFFAOYSA-N
XLogP2.27
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90514724
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 52993038
[4-(2-phenylethyl)piperazin-1-yl]-[1-(6-pyridin-3-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 30365263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 90514878
(4-benzylpiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118392
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 52993023
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163351464
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 52907681
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601094

Frequently Asked Questions

What is the IUPAC name of [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 90514850) is [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is O=C(C1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is LVBSNKPLASIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c33-25(30-17-15-29(16-18-30)13-10-21-5-2-1-3-6-21)22-7-4-12-31(19-22)23-8-9-24(28-27-23)32-14-11-26-20-32/h1-3,5-6,8-9,11,14,20,22H,4,7,10,12-13,15-19H2.
What are the key properties of [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90514850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).