2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

C22H29N5O2 — CID 126771039

IUPAC2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C(c1ccccc1)N1CCC(O)CC1)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C22H29N5O2/c28-19-9-14-26(15-10-19)21(18-6-2-1-3-7-18)22(29)27-13-5-12-25(16-17-27)20-8-4-11-23-24-20/h1-4,6-8,11,19,21,28H,5,9-10,12-17H2
InChIKeyGKBPAUMEBNKTRH-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.71
Rot. Bonds4

About 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 126771039) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
PubChem CID126771039
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C(c1ccccc1)N1CCC(O)CC1)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C22H29N5O2/c28-19-9-14-26(15-10-19)21(18-6-2-1-3-7-18)22(29)27-13-5-12-25(16-17-27)20-8-4-11-23-24-20/h1-4,6-8,11,19,21,28H,5,9-10,12-17H2
InChIKeyGKBPAUMEBNKTRH-UHFFFAOYSA-N
XLogP1.71
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

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CID 43013126
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(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
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2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-yl-2-phenylethanone
CID 42886214
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 126771635
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
3-amino-3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119953611
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 100843241
2-amino-2-(oxan-4-yl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 120799696

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (CID 126771039) is 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is O=C(C(c1ccccc1)N1CCC(O)CC1)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is GKBPAUMEBNKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c28-19-9-14-26(15-10-19)21(18-6-2-1-3-7-18)22(29)27-13-5-12-25(16-17-27)20-8-4-11-23-24-20/h1-4,6-8,11,19,21,28H,5,9-10,12-17H2.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 395.51 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 126771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).