tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate

C28H31N5O4 — CID 168895317

IUPACtert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCOCOc1cc(-c2ccc3nn(C)cc3c2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)33-15-21(16-33)23-10-11-25(30-29-23)22-8-6-19(13-26(22)36-17-35-5)18-7-9-24-20(12-18)14-32(4)31-24/h6-14,21H,15-17H2,1-5H3
InChIKeyMCNVPHXXJGQFNA-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate (PubChem CID 168895317) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
PubChem CID168895317
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCOCOc1cc(-c2ccc3nn(C)cc3c2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)33-15-21(16-33)23-10-11-25(30-29-23)22-8-6-19(13-26(22)36-17-35-5)18-7-9-24-20(12-18)14-32(4)31-24/h6-14,21H,15-17H2,1-5H3
InChIKeyMCNVPHXXJGQFNA-UHFFFAOYSA-N
XLogP5.01
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895387
tert-butyl 4-[5-[6-(methoxymethoxy)-2-methylindazol-5-yl]pyrazolo[4,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902520
2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol
CID 168895492
tert-butyl 2-ethyl-4-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
CID 169082148
tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168977509
tert-butyl 4-[2-(2-methylindazol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
CID 153383543
tert-butyl 7-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]-4-azaspiro[2.5]oct-6-ene-4-carboxylate
CID 168978029
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl (2S,6R)-4-[6-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-b]pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978776
tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
CID 165115130
tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
CID 151400391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate (CID 168895317) is tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate is COCOc1cc(-c2ccc3nn(C)cc3c2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The InChIKey is MCNVPHXXJGQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-28(2,3)37-27(34)33-15-21(16-33)23-10-11-25(30-29-23)22-8-6-19(13-26(22)36-17-35-5)18-7-9-24-20(12-18)14-32(4)31-24/h6-14,21H,15-17H2,1-5H3.
What are the key properties of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168895317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).