1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one

C27H28N4O4S — CID 59606634

IUPAC1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1nc2ccc(-c3ccc(OCCCN4CCCC4=O)cc3)nn2c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H28N4O4S/c1-19-27(21-8-12-23(13-9-21)36(2,33)34)31-25(28-19)15-14-24(29-31)20-6-10-22(11-7-20)35-18-4-17-30-16-3-5-26(30)32/h6-15H,3-5,16-18H2,1-2H3
InChIKeyURMZRQYVYMACEB-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.17
Rot. Bonds8

About 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 59606634) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID59606634
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1nc2ccc(-c3ccc(OCCCN4CCCC4=O)cc3)nn2c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H28N4O4S/c1-19-27(21-8-12-23(13-9-21)36(2,33)34)31-25(28-19)15-14-24(29-31)20-6-10-22(11-7-20)35-18-4-17-30-16-3-5-26(30)32/h6-15H,3-5,16-18H2,1-2H3
InChIKeyURMZRQYVYMACEB-UHFFFAOYSA-N
XLogP4.17
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one (CID 59606634) is 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one is Cc1nc2ccc(-c3ccc(OCCCN4CCCC4=O)cc3)nn2c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is URMZRQYVYMACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-19-27(21-8-12-23(13-9-21)36(2,33)34)31-25(28-19)15-14-24(29-31)20-6-10-22(11-7-20)35-18-4-17-30-16-3-5-26(30)32/h6-15H,3-5,16-18H2,1-2H3.
What are the key properties of 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 504.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 59606634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).