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

C26H35N7O3 — CID 118693928

IUPAC(3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1nnc2ccc(N3CCC(c4ccc(OCCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIInChI=1S/C26H35N7O3/c1-19-25(34)30(2)16-17-31(19)13-4-18-36-22-7-5-20(6-8-22)21-11-14-32(15-12-21)24-10-9-23-27-28-26(35-3)33(23)29-24/h5-10,19,21H,4,11-18H2,1-3H3/t19-/m1/s1
InChIKeyPRSHWIPDPJVWMF-LJQANCHMSA-N
MW493.61 g/mol
LogP2.45
Rot. Bonds8

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

(3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one (PubChem CID 118693928) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one
PubChem CID118693928
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1nnc2ccc(N3CCC(c4ccc(OCCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIInChI=1S/C26H35N7O3/c1-19-25(34)30(2)16-17-31(19)13-4-18-36-22-7-5-20(6-8-22)21-11-14-32(15-12-21)24-10-9-23-27-28-26(35-3)33(23)29-24/h5-10,19,21H,4,11-18H2,1-3H3/t19-/m1/s1
InChIKeyPRSHWIPDPJVWMF-LJQANCHMSA-N
XLogP2.45
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one (CID 118693928) is (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one is COc1nnc2ccc(N3CCC(c4ccc(OCCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12.
What is the InChIKey of (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is PRSHWIPDPJVWMF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-19-25(34)30(2)16-17-31(19)13-4-18-36-22-7-5-20(6-8-22)21-11-14-32(15-12-21)24-10-9-23-27-28-26(35-3)33(23)29-24/h5-10,19,21H,4,11-18H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one?
(3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 493.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]propyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 118693928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).