[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone

C25H31N7O — CID 52993038

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ccc(-n5ccnc5)nn4)C3)CC2)c1
InChIInChI=1S/C25H31N7O/c1-19-5-6-20(2)22(16-19)29-12-14-30(15-13-29)25(33)21-4-3-10-31(17-21)23-7-8-24(28-27-23)32-11-9-26-18-32/h5-9,11,16,18,21H,3-4,10,12-15,17H2,1-2H3
InChIKeyNMRIEBKJODMSIK-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.84
Rot. Bonds4

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone (PubChem CID 52993038) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
PubChem CID52993038
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ccc(-n5ccnc5)nn4)C3)CC2)c1
InChIInChI=1S/C25H31N7O/c1-19-5-6-20(2)22(16-19)29-12-14-30(15-13-29)25(33)21-4-3-10-31(17-21)23-7-8-24(28-27-23)32-11-9-26-18-32/h5-9,11,16,18,21H,3-4,10,12-15,17H2,1-2H3
InChIKeyNMRIEBKJODMSIK-UHFFFAOYSA-N
XLogP2.84
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514708
[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-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520402
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600783
[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 90514850
(3R)-N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907702
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90514804
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 90514878
1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90539444
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 90514774
[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone (CID 52993038) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ccc(-n5ccnc5)nn4)C3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?
The InChIKey is NMRIEBKJODMSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-19-5-6-20(2)22(16-19)29-12-14-30(15-13-29)25(33)21-4-3-10-31(17-21)23-7-8-24(28-27-23)32-11-9-26-18-32/h5-9,11,16,18,21H,3-4,10,12-15,17H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 52993038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).