[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C22H29N5O — CID 109123948

IUPAC[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-7-6-8-19(17-18)25-13-15-27(16-14-25)22(28)20-9-10-21(24-23-20)26-11-4-2-3-5-12-26/h6-10,17H,2-5,11-16H2,1H3
InChIKeyHNJKDEKEFRPFJM-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.13
Rot. Bonds3

About [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 109123948) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID109123948
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-7-6-8-19(17-18)25-13-15-27(16-14-25)22(28)20-9-10-21(24-23-20)26-11-4-2-3-5-12-26/h6-10,17H,2-5,11-16H2,1H3
InChIKeyHNJKDEKEFRPFJM-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112677
[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 109116337
[4-(3-chlorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111774
azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
CID 109124006
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352915
[4-(3-methylphenyl)piperazin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322306
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
1-[4-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 121027795
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109116154
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146

Frequently Asked Questions

What is the IUPAC name of [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 109123948) is [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCCCC4)nn3)CC2)c1.
What is the InChIKey of [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is HNJKDEKEFRPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18-7-6-8-19(17-18)25-13-15-27(16-14-25)22(28)20-9-10-21(24-23-20)26-11-4-2-3-5-12-26/h6-10,17H,2-5,11-16H2,1H3.
What are the key properties of [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109123948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).