tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate

C24H27N5O5S — CID 172631902

IUPACtert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate
SMILESCOc1cc2ncc(-c3cc([N+](=O)[O-])cc4c3cnn4C(=O)OC(C)(C)C)n2cc1SC(C)(C)C
InChIInChI=1S/C24H27N5O5S/c1-23(2,3)34-22(30)28-17-9-14(29(31)32)8-15(16(17)11-26-28)18-12-25-21-10-19(33-7)20(13-27(18)21)35-24(4,5)6/h8-13H,1-7H3
InChIKeyCPQOIVDZOSKRFU-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate

tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate (PubChem CID 172631902) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate
PubChem CID172631902
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Nametert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate
SMILESCOc1cc2ncc(-c3cc([N+](=O)[O-])cc4c3cnn4C(=O)OC(C)(C)C)n2cc1SC(C)(C)C
InChIInChI=1S/C24H27N5O5S/c1-23(2,3)34-22(30)28-17-9-14(29(31)32)8-15(16(17)11-26-28)18-12-25-21-10-19(33-7)20(13-27(18)21)35-24(4,5)6/h8-13H,1-7H3
InChIKeyCPQOIVDZOSKRFU-UHFFFAOYSA-N
XLogP5.94
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
7-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 178094187
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-fluoro-3-methylaniline
CID 170616490
tert-butyl N-(6-tert-butylsulfanyl-7-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl)carbamate
CID 172631847
tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134426
6-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyridin-2-amine
CID 170616344
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline
CID 178093970
tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134605
3-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 172631085
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline
CID 178093965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate (CID 172631902) is tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate is COc1cc2ncc(-c3cc([N+](=O)[O-])cc4c3cnn4C(=O)OC(C)(C)C)n2cc1SC(C)(C)C.
What is the InChIKey of tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate?
The InChIKey is CPQOIVDZOSKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-23(2,3)34-22(30)28-17-9-14(29(31)32)8-15(16(17)11-26-28)18-12-25-21-10-19(33-7)20(13-27(18)21)35-24(4,5)6/h8-13H,1-7H3.
What are the key properties of tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate?
tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-nitroindazole-1-carboxylate is sourced from PubChem (CID 172631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).