5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol

C25H32N4O2 — CID 170442606

IUPAC5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILESCc1cc(N[C@@H]2CCCN(C3COC3)C2)nnc1-c1ccc(C2=CCCCC2)cc1O
InChIInChI=1S/C25H32N4O2/c1-17-12-24(26-20-8-5-11-29(14-20)21-15-31-16-21)27-28-25(17)22-10-9-19(13-23(22)30)18-6-3-2-4-7-18/h6,9-10,12-13,20-21,30H,2-5,7-8,11,14-16H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyOMNRAKRNDAFCJV-HXUWFJFHSA-N
MW420.56 g/mol
LogP4.39
Rot. Bonds5

About 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol

5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol (PubChem CID 170442606) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
PubChem CID170442606
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILESCc1cc(N[C@@H]2CCCN(C3COC3)C2)nnc1-c1ccc(C2=CCCCC2)cc1O
InChIInChI=1S/C25H32N4O2/c1-17-12-24(26-20-8-5-11-29(14-20)21-15-31-16-21)27-28-25(17)22-10-9-19(13-23(22)30)18-6-3-2-4-7-18/h6,9-10,12-13,20-21,30H,2-5,7-8,11,14-16H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyOMNRAKRNDAFCJV-HXUWFJFHSA-N
XLogP4.39
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The IUPAC name of 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol (CID 170442606) is 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol is Cc1cc(N[C@@H]2CCCN(C3COC3)C2)nnc1-c1ccc(C2=CCCCC2)cc1O.
What is the InChIKey of 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The InChIKey is OMNRAKRNDAFCJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17-12-24(26-20-8-5-11-29(14-20)21-15-31-16-21)27-28-25(17)22-10-9-19(13-23(22)30)18-6-3-2-4-7-18/h6,9-10,12-13,20-21,30H,2-5,7-8,11,14-16H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol has a molecular weight of 420.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 170442606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).