5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one

C23H30N4O2 — CID 53202307

IUPAC5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
SMILESO=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)N1CCCCCC1
InChIInChI=1S/C23H30N4O2/c28-22-16-21(17-24-27(22)18-19-8-4-3-5-9-19)25-14-10-20(11-15-25)23(29)26-12-6-1-2-7-13-26/h3-5,8-9,16-17,20H,1-2,6-7,10-15,18H2
InChIKeyOQJNFWGJAMRTGR-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.91
Rot. Bonds4

About 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one

5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one (PubChem CID 53202307) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
PubChem CID53202307
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
SMILESO=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)N1CCCCCC1
InChIInChI=1S/C23H30N4O2/c28-22-16-21(17-24-27(22)18-19-8-4-3-5-9-19)25-14-10-20(11-15-25)23(29)26-12-6-1-2-7-13-26/h3-5,8-9,16-17,20H,1-2,6-7,10-15,18H2
InChIKeyOQJNFWGJAMRTGR-UHFFFAOYSA-N
XLogP2.91
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048542
1-(1-benzyl-6-oxopyridazin-4-yl)-N-cyclohexylpiperidine-4-carboxamide
CID 53202291
2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 95116029
2-propyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 53202211
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 95114431
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 95114430
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 53202309
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53202240
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53202272
N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]-2-methylpropanamide
CID 91911804
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one?
The IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one (CID 53202307) is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one.
What is the SMILES notation for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one?
The canonical SMILES for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one is O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1)N1CCCCCC1.
What is the InChIKey of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one?
The InChIKey is OQJNFWGJAMRTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-22-16-21(17-24-27(22)18-19-8-4-3-5-9-19)25-14-10-20(11-15-25)23(29)26-12-6-1-2-7-13-26/h3-5,8-9,16-17,20H,1-2,6-7,10-15,18H2.
What are the key properties of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one?
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one has a molecular weight of 394.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one is sourced from PubChem (CID 53202307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).