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

C24H30ClN7O2 — CID 122164589

IUPAC(3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1
InChIInChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
InChIKeyIPCCFHHXDRGUOQ-QGZVFWFLSA-N
MW484.00 g/mol
LogP2.70
Rot. Bonds6

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

(3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one (PubChem CID 122164589) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
PubChem CID122164589
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name(3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1
InChIInChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
InChIKeyIPCCFHHXDRGUOQ-QGZVFWFLSA-N
XLogP2.70
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one (CID 122164589) is (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one is C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1.
What is the InChIKey of (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is IPCCFHHXDRGUOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one?
(3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 484.00 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[4-[1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122164589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).