2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one

C22H28N4O2 — CID 95115909

IUPAC2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
SMILESO=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCCCC1
InChIInChI=1S/C22H28N4O2/c27-21-14-20(15-23-26(21)16-18-8-3-1-4-9-18)25-13-7-10-19(17-25)22(28)24-11-5-2-6-12-24/h1,3-4,8-9,14-15,19H,2,5-7,10-13,16-17H2/t19-/m1/s1
InChIKeyNMJAHEHYNZCKQK-LJQANCHMSA-N
MW380.49 g/mol
LogP2.52
Rot. Bonds4

About 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one

2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 95115909) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
PubChem CID95115909
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
SMILESO=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCCCC1
InChIInChI=1S/C22H28N4O2/c27-21-14-20(15-23-26(21)16-18-8-3-1-4-9-18)25-13-7-10-19(17-25)22(28)24-11-5-2-6-12-24/h1,3-4,8-9,14-15,19H,2,5-7,10-13,16-17H2/t19-/m1/s1
InChIKeyNMJAHEHYNZCKQK-LJQANCHMSA-N
XLogP2.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 95116029
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048542
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95115735
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95115844
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 95115832
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 53204040
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 53204075
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(2,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95115899

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one (CID 95115909) is 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one is O=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCCCC1.
What is the InChIKey of 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is NMJAHEHYNZCKQK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21-14-20(15-23-26(21)16-18-8-3-1-4-9-18)25-13-7-10-19(17-25)22(28)24-11-5-2-6-12-24/h1,3-4,8-9,14-15,19H,2,5-7,10-13,16-17H2/t19-/m1/s1.
What are the key properties of 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one?
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 380.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 95115909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).