tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C25H29N3O3S — CID 170349970

IUPACtert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc3nnc(-c4ccccc4O)cc3s1)C2
InChIInChI=1S/C25H29N3O3S/c1-24(2,3)31-23(30)28-10-8-25(9-11-28)14-16(15-25)21-13-19-22(32-21)12-18(26-27-19)17-6-4-5-7-20(17)29/h4-7,12-13,16,29H,8-11,14-15H2,1-3H3
InChIKeyKGDFPVILJDRAFU-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.96
Rot. Bonds2

About tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 170349970) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID170349970
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc3nnc(-c4ccccc4O)cc3s1)C2
InChIInChI=1S/C25H29N3O3S/c1-24(2,3)31-23(30)28-10-8-25(9-11-28)14-16(15-25)21-13-19-22(32-21)12-18(26-27-19)17-6-4-5-7-20(17)29/h4-7,12-13,16,29H,8-11,14-15H2,1-3H3
InChIKeyKGDFPVILJDRAFU-UHFFFAOYSA-N
XLogP5.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
CID 156540164
tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
CID 166128188
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178050983
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 2-(5-tert-butyl-2-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864591
tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
CID 163374153
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 5-hydroxyspiro[benzo[c]fluorene-7,4'-piperidine]-1'-carboxylate
CID 20721538
tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 168903555
tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate
CID 166478071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 170349970) is tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc3nnc(-c4ccccc4O)cc3s1)C2.
What is the InChIKey of tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KGDFPVILJDRAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-24(2,3)31-23(30)28-10-8-25(9-11-28)14-16(15-25)21-13-19-22(32-21)12-18(26-27-19)17-6-4-5-7-20(17)29/h4-7,12-13,16,29H,8-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 170349970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).