3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

C24H31N5O3 — CID 35611514

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1
InChIInChI=1S/C24H31N5O3/c1-19-17-21(30)23(25-29(19)20-9-5-4-6-10-20)24(32)28-15-13-26(14-16-28)18-22(31)27-11-7-2-3-8-12-27/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3
InChIKeyULLRGVADKPPURT-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.70
Rot. Bonds4

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (PubChem CID 35611514) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
PubChem CID35611514
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1
InChIInChI=1S/C24H31N5O3/c1-19-17-21(30)23(25-29(19)20-9-5-4-6-10-20)24(32)28-15-13-26(14-16-28)18-22(31)27-11-7-2-3-8-12-27/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3
InChIKeyULLRGVADKPPURT-UHFFFAOYSA-N
XLogP1.70
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one with MolForge

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Related Compounds

3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8548127
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
1-[4-(5-methyl-1-phenylpyrazole-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55759044
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 97067476
6-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51238820
2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858900

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (CID 35611514) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The InChIKey is ULLRGVADKPPURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-19-17-21(30)23(25-29(19)20-9-5-4-6-10-20)24(32)28-15-13-26(14-16-28)18-22(31)27-11-7-2-3-8-12-27/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one has a molecular weight of 437.54 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is sourced from PubChem (CID 35611514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).