4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one

C22H30N6O — CID 163350558

IUPAC4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCCN(c3ccc4nc(C(C)(C)C)cn4n3)CC2)cc1=O
InChIInChI=1S/C22H30N6O/c1-22(2,3)18-16-28-19(23-18)6-7-20(24-28)27-10-5-9-26(12-13-27)15-17-8-11-25(4)21(29)14-17/h6-8,11,14,16H,5,9-10,12-13,15H2,1-4H3
InChIKeyASEBHBFFWNCJQF-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.44
Rot. Bonds3

About 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one

4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one (PubChem CID 163350558) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one
PubChem CID163350558
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCCN(c3ccc4nc(C(C)(C)C)cn4n3)CC2)cc1=O
InChIInChI=1S/C22H30N6O/c1-22(2,3)18-16-28-19(23-18)6-7-20(24-28)27-10-5-9-26(12-13-27)15-17-8-11-25(4)21(29)14-17/h6-8,11,14,16H,5,9-10,12-13,15H2,1-4H3
InChIKeyASEBHBFFWNCJQF-UHFFFAOYSA-N
XLogP2.44
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one (CID 163350558) is 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one is Cn1ccc(CN2CCCN(c3ccc4nc(C(C)(C)C)cn4n3)CC2)cc1=O.
What is the InChIKey of 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is ASEBHBFFWNCJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2,3)18-16-28-19(23-18)6-7-20(24-28)27-10-5-9-26(12-13-27)15-17-8-11-25(4)21(29)14-17/h6-8,11,14,16H,5,9-10,12-13,15H2,1-4H3.
What are the key properties of 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one?
4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 394.52 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 163350558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).