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

C32H45N5O5S — CID 162765357

IUPACtert-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
SMILESCOc1ccccc1CN(C(=O)OC(C)(C)C)c1cc(SC2CCN(C(=O)OC(C)(C)C)CC2)nn2c(C(C)C)cnc12
InChIInChI=1S/C32H45N5O5S/c1-21(2)25-19-33-28-24(36(30(39)42-32(6,7)8)20-22-12-10-11-13-26(22)40-9)18-27(34-37(25)28)43-23-14-16-35(17-15-23)29(38)41-31(3,4)5/h10-13,18-19,21,23H,14-17,20H2,1-9H3
InChIKeyJSVHOLZSLUKYLY-UHFFFAOYSA-N
MW611.81 g/mol
LogP7.29
Rot. Bonds7

About 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

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 (PubChem CID 162765357) has the molecular formula C32H45N5O5S and a molecular weight of 611.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162765357
Molecular FormulaC32H45N5O5S
Molecular Weight611.81 g/mol
Exact Mass611.31
IUPAC Nametert-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
SMILESCOc1ccccc1CN(C(=O)OC(C)(C)C)c1cc(SC2CCN(C(=O)OC(C)(C)C)CC2)nn2c(C(C)C)cnc12
InChIInChI=1S/C32H45N5O5S/c1-21(2)25-19-33-28-24(36(30(39)42-32(6,7)8)20-22-12-10-11-13-26(22)40-9)18-27(34-37(25)28)43-23-14-16-35(17-15-23)29(38)41-31(3,4)5/h10-13,18-19,21,23H,14-17,20H2,1-9H3
InChIKeyJSVHOLZSLUKYLY-UHFFFAOYSA-N
XLogP7.29
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl 4-[2-(2-methoxyphenyl)ethyl-methylcarbamoyl]piperidine-1-carboxylate
CID 110626925
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-[2-methoxy-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557834
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777737
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-[2-methoxy-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557912
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
CID 130367120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CN(C(=O)OC(C)(C)C)c1cc(SC2CCN(C(=O)OC(C)(C)C)CC2)nn2c(C(C)C)cnc12.
What is the InChIKey of 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?
The InChIKey is JSVHOLZSLUKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S/c1-21(2)25-19-33-28-24(36(30(39)42-32(6,7)8)20-22-12-10-11-13-26(22)40-9)18-27(34-37(25)28)43-23-14-16-35(17-15-23)29(38)41-31(3,4)5/h10-13,18-19,21,23H,14-17,20H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 611.81 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).