tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate

C26H28N4O3 — CID 156540164

IUPACtert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]c4nnc(-c5ccccc5O)cc4c3c2)CC1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)33-25(32)30-12-10-16(11-13-30)17-8-9-21-19(14-17)20-15-22(28-29-24(20)27-21)18-6-4-5-7-23(18)31/h4-9,14-16,31H,10-13H2,1-3H3,(H,27,29)
InChIKeyBIWQNVVKPXSNHZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate (PubChem CID 156540164) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
PubChem CID156540164
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nametert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]c4nnc(-c5ccccc5O)cc4c3c2)CC1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)33-25(32)30-12-10-16(11-13-30)17-8-9-21-19(14-17)20-15-22(28-29-24(20)27-21)18-6-4-5-7-23(18)31/h4-9,14-16,31H,10-13H2,1-3H3,(H,27,29)
InChIKeyBIWQNVVKPXSNHZ-UHFFFAOYSA-N
XLogP5.60
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indole-6-carboxylic acid
CID 167081094
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 175205557
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
CID 163374153
tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 175842654
tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170349970
tert-butyl 4-[2-(2-cyclopropyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134330040
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 147015714
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate (CID 156540164) is tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]c4nnc(-c5ccccc5O)cc4c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate?
The InChIKey is BIWQNVVKPXSNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-26(2,3)33-25(32)30-12-10-16(11-13-30)17-8-9-21-19(14-17)20-15-22(28-29-24(20)27-21)18-6-4-5-7-23(18)31/h4-9,14-16,31H,10-13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).