tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate

C19H21N5O4 — CID 163374153

IUPACtert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(-c4ccccc4O)cc32)C1
InChIInChI=1S/C19H21N5O4/c1-19(2,3)28-18(27)23-9-11(10-23)24-14-8-13(12-6-4-5-7-15(12)25)21-22-16(14)20-17(24)26/h4-8,11,25H,9-10H2,1-3H3,(H,20,22,26)
InChIKeySPAHJGMARGPZCE-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate (PubChem CID 163374153) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
PubChem CID163374153
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nametert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(-c4ccccc4O)cc32)C1
InChIInChI=1S/C19H21N5O4/c1-19(2,3)28-18(27)23-9-11(10-23)24-14-8-13(12-6-4-5-7-15(12)25)21-22-16(14)20-17(24)26/h4-8,11,25H,9-10H2,1-3H3,(H,20,22,26)
InChIKeySPAHJGMARGPZCE-UHFFFAOYSA-N
XLogP2.28
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 176880418
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
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tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
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tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
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tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 6-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
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tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate (CID 163374153) is tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2c(=O)[nH]c3nnc(-c4ccccc4O)cc32)C1.
What is the InChIKey of tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate?
The InChIKey is SPAHJGMARGPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-19(2,3)28-18(27)23-9-11(10-23)24-14-8-13(12-6-4-5-7-15(12)25)21-22-16(14)20-17(24)26/h4-8,11,25H,9-10H2,1-3H3,(H,20,22,26).
What are the key properties of tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 163374153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).