5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one

C22H28N4O3 — CID 129323569

IUPAC5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
SMILESCc1ccccc1CC(=O)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1
InChIInChI=1S/C22H28N4O3/c1-16-5-2-3-6-17(16)11-21(28)25-9-4-7-18(14-25)26-22(29)12-19(13-23-26)24-10-8-20(27)15-24/h2-3,5-6,12-13,18,20,27H,4,7-11,14-15H2,1H3/t18-,20+/m1/s1
InChIKeyCACPUFQAKWOCOL-QUCCMNQESA-N
MW396.49 g/mol
LogP1.53
Rot. Bonds4

About 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one (PubChem CID 129323569) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
PubChem CID129323569
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
SMILESCc1ccccc1CC(=O)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1
InChIInChI=1S/C22H28N4O3/c1-16-5-2-3-6-17(16)11-21(28)25-9-4-7-18(14-25)26-22(29)12-19(13-23-26)24-10-8-20(27)15-24/h2-3,5-6,12-13,18,20,27H,4,7-11,14-15H2,1H3/t18-,20+/m1/s1
InChIKeyCACPUFQAKWOCOL-QUCCMNQESA-N
XLogP1.53
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129325080
5-(azetidin-1-yl)-2-[1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 128970455
5-(azetidin-1-yl)-2-[(3S)-1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325110
5-(azetidin-1-yl)-2-[1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 128974471
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323751
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-piperidin-3-yl]pyridazin-3-one
CID 99965027
2-[1-(2,2-dimethylpropyl)piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128971692
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 129323756
2-[3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 128974403
5-chloro-6-[(3R)-3-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-oxopyridazin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 129323773
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one (CID 129323569) is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one is Cc1ccccc1CC(=O)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1.
What is the InChIKey of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one?
The InChIKey is CACPUFQAKWOCOL-QUCCMNQESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-5-2-3-6-17(16)11-21(28)25-9-4-7-18(14-25)26-22(29)12-19(13-23-26)24-10-8-20(27)15-24/h2-3,5-6,12-13,18,20,27H,4,7-11,14-15H2,1H3/t18-,20+/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one?
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one has a molecular weight of 396.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129323569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).