2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one

C27H30ClN5O2 — CID 95116029

IUPAC2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
SMILESO=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H30ClN5O2/c28-24-10-4-5-11-25(24)30-13-15-31(16-14-30)27(35)22-9-6-12-32(20-22)23-17-26(34)33(29-18-23)19-21-7-2-1-3-8-21/h1-5,7-8,10-11,17-18,22H,6,9,12-16,19-20H2/t22-/m1/s1
InChIKeyPZWLAQPJVDZEIC-JOCHJYFZSA-N
MW492.02 g/mol
LogP3.51
Rot. Bonds5

About 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one

2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 95116029) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
PubChem CID95116029
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
SMILESO=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H30ClN5O2/c28-24-10-4-5-11-25(24)30-13-15-31(16-14-30)27(35)22-9-6-12-32(20-22)23-17-26(34)33(29-18-23)19-21-7-2-1-3-8-21/h1-5,7-8,10-11,17-18,22H,6,9,12-16,19-20H2/t22-/m1/s1
InChIKeyPZWLAQPJVDZEIC-JOCHJYFZSA-N
XLogP3.51
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
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
N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53204022
(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115739
(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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one (CID 95116029) is 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one is O=C([C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is PZWLAQPJVDZEIC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-24-10-4-5-11-25(24)30-13-15-31(16-14-30)27(35)22-9-6-12-32(20-22)23-17-26(34)33(29-18-23)19-21-7-2-1-3-8-21/h1-5,7-8,10-11,17-18,22H,6,9,12-16,19-20H2/t22-/m1/s1.
What are the key properties of 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one?
2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 492.02 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 95116029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).