4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C21H33N5O3 — CID 95191684

IUPAC4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1N(CC2CCCCC2)CCC[C@@]1(O)CN1CCN(c2cn[nH]c(=O)c2)CC1
InChIInChI=1S/C21H33N5O3/c27-19-13-18(14-22-23-19)25-11-9-24(10-12-25)16-21(29)7-4-8-26(20(21)28)15-17-5-2-1-3-6-17/h13-14,17,29H,1-12,15-16H2,(H,23,27)/t21-/m1/s1
InChIKeyMMAAFQURPINZKK-OAQYLSRUSA-N
MW403.53 g/mol
LogP0.83
Rot. Bonds5

About 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 95191684) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID95191684
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1N(CC2CCCCC2)CCC[C@@]1(O)CN1CCN(c2cn[nH]c(=O)c2)CC1
InChIInChI=1S/C21H33N5O3/c27-19-13-18(14-22-23-19)25-11-9-24(10-12-25)16-21(29)7-4-8-26(20(21)28)15-17-5-2-1-3-6-17/h13-14,17,29H,1-12,15-16H2,(H,23,27)/t21-/m1/s1
InChIKeyMMAAFQURPINZKK-OAQYLSRUSA-N
XLogP0.83
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 95191684) is 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is O=C1N(CC2CCCCC2)CCC[C@@]1(O)CN1CCN(c2cn[nH]c(=O)c2)CC1.
What is the InChIKey of 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is MMAAFQURPINZKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H33N5O3/c27-19-13-18(14-22-23-19)25-11-9-24(10-12-25)16-21(29)7-4-8-26(20(21)28)15-17-5-2-1-3-6-17/h13-14,17,29H,1-12,15-16H2,(H,23,27)/t21-/m1/s1.
What are the key properties of 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 403.53 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 95191684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).