tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate

C31H43N5O5S — CID 162765368

IUPACtert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnc2c(N(Cc3ccccc3O)C(=O)OC(C)(C)C)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C31H43N5O5S/c1-20(2)24-18-32-27-23(35(29(39)41-31(6,7)8)19-21-11-9-10-12-25(21)37)17-26(33-36(24)27)42-22-13-15-34(16-14-22)28(38)40-30(3,4)5/h9-12,17-18,20,22,37H,13-16,19H2,1-8H3
InChIKeyJQTVQTKYTJOGCS-UHFFFAOYSA-N
MW597.78 g/mol
LogP6.99
Rot. Bonds6

About tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate

tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 162765368) has the molecular formula C31H43N5O5S and a molecular weight of 597.78 g/mol. Its IUPAC name is tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
PubChem CID162765368
Molecular FormulaC31H43N5O5S
Molecular Weight597.78 g/mol
Exact Mass597.30
IUPAC Nametert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnc2c(N(Cc3ccccc3O)C(=O)OC(C)(C)C)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C31H43N5O5S/c1-20(2)24-18-32-27-23(35(29(39)41-31(6,7)8)19-21-11-9-10-12-25(21)37)17-26(33-36(24)27)42-22-13-15-34(16-14-22)28(38)40-30(3,4)5/h9-12,17-18,20,22,37H,13-16,19H2,1-8H3
InChIKeyJQTVQTKYTJOGCS-UHFFFAOYSA-N
XLogP6.99
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[8-[(2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
CID 162765357
tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
CID 162765203
tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
CID 162765338
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-[(2-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632883
tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 162765217
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate (CID 162765368) is tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate is CC(C)c1cnc2c(N(Cc3ccccc3O)C(=O)OC(C)(C)C)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12.
What is the InChIKey of tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is JQTVQTKYTJOGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5S/c1-20(2)24-18-32-27-23(35(29(39)41-31(6,7)8)19-21-11-9-10-12-25(21)37)17-26(33-36(24)27)42-22-13-15-34(16-14-22)28(38)40-30(3,4)5/h9-12,17-18,20,22,37H,13-16,19H2,1-8H3.
What are the key properties of tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 597.78 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 162765368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).