tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

C30H36N4O6S — CID 24948655

IUPACtert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCCS(=O)(=O)c1ccc(-c2c(C)nc3ccc(-c4ccc(OCCCNC(=O)OC(C)(C)C)c(OC)c4)nn23)cc1
InChIInChI=1S/C30H36N4O6S/c1-7-41(36,37)23-12-9-21(10-13-23)28-20(2)32-27-16-14-24(33-34(27)28)22-11-15-25(26(19-22)38-6)39-18-8-17-31-29(35)40-30(3,4)5/h9-16,19H,7-8,17-18H2,1-6H3,(H,31,35)
InChIKeyYLCPYOQGIRNNSB-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.47
Rot. Bonds10

About tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (PubChem CID 24948655) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
PubChem CID24948655
Molecular FormulaC30H36N4O6S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC Nametert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCCS(=O)(=O)c1ccc(-c2c(C)nc3ccc(-c4ccc(OCCCNC(=O)OC(C)(C)C)c(OC)c4)nn23)cc1
InChIInChI=1S/C30H36N4O6S/c1-7-41(36,37)23-12-9-21(10-13-23)28-20(2)32-27-16-14-24(33-34(27)28)22-11-15-25(26(19-22)38-6)39-18-8-17-31-29(35)40-30(3,4)5/h9-16,19H,7-8,17-18H2,1-6H3,(H,31,35)
InChIKeyYLCPYOQGIRNNSB-UHFFFAOYSA-N
XLogP5.47
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (CID 24948655) is tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is CCS(=O)(=O)c1ccc(-c2c(C)nc3ccc(-c4ccc(OCCCNC(=O)OC(C)(C)C)c(OC)c4)nn23)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The InChIKey is YLCPYOQGIRNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-7-41(36,37)23-12-9-21(10-13-23)28-20(2)32-27-16-14-24(33-34(27)28)22-11-15-25(26(19-22)38-6)39-18-8-17-31-29(35)40-30(3,4)5/h9-16,19H,7-8,17-18H2,1-6H3,(H,31,35).
What are the key properties of tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate has a molecular weight of 580.71 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-(4-ethylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 24948655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).