(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

C24H31N7O2 — CID 122164964

IUPAC(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C24H31N7O2/c1-18-24(32)28(2)13-14-29(18)15-16-33-21-5-3-19(4-6-21)20-9-11-30(12-10-20)23-8-7-22-26-25-17-31(22)27-23/h3-8,17-18,20H,9-16H2,1-2H3/t18-/m1/s1
InChIKeyWHHAPUXBKBYIIK-GOSISDBHSA-N
MW449.56 g/mol
LogP2.05
Rot. Bonds6

About (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (PubChem CID 122164964) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
PubChem CID122164964
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C24H31N7O2/c1-18-24(32)28(2)13-14-29(18)15-16-33-21-5-3-19(4-6-21)20-9-11-30(12-10-20)23-8-7-22-26-25-17-31(22)27-23/h3-8,17-18,20H,9-16H2,1-2H3/t18-/m1/s1
InChIKeyWHHAPUXBKBYIIK-GOSISDBHSA-N
XLogP2.05
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (CID 122164964) is (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1.
What is the InChIKey of (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The InChIKey is WHHAPUXBKBYIIK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-18-24(32)28(2)13-14-29(18)15-16-33-21-5-3-19(4-6-21)20-9-11-30(12-10-20)23-8-7-22-26-25-17-31(22)27-23/h3-8,17-18,20H,9-16H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
(3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 449.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-4-[2-[4-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 122164964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).