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

C25H33N7O2 — CID 155511887

IUPAC(3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESCc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIInChI=1S/C25H33N7O2/c1-18-25(33)29(3)14-15-30(18)16-17-34-22-6-4-20(5-7-22)21-10-12-31(13-11-21)24-9-8-23-27-26-19(2)32(23)28-24/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1
InChIKeyXSUMFWATWKFKKX-GOSISDBHSA-N
MW463.59 g/mol
LogP2.36
Rot. Bonds6

About (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (PubChem CID 155511887) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
PubChem CID155511887
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name(3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESCc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIInChI=1S/C25H33N7O2/c1-18-25(33)29(3)14-15-30(18)16-17-34-22-6-4-20(5-7-22)21-10-12-31(13-11-21)24-9-8-23-27-26-19(2)32(23)28-24/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1
InChIKeyXSUMFWATWKFKKX-GOSISDBHSA-N
XLogP2.36
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[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-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (CID 155511887) is (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[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-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is Cc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12.
What is the InChIKey of (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The InChIKey is XSUMFWATWKFKKX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-18-25(33)29(3)14-15-30(18)16-17-34-22-6-4-20(5-7-22)21-10-12-31(13-11-21)24-9-8-23-27-26-19(2)32(23)28-24/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 463.59 g/mol, XLogP of 2.36, 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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 155511887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).