tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate

C25H35N3O4 — CID 170226535

IUPACtert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H35N3O4/c1-16-10-11-19(21(13-16)31-6)22-17(2)14-20(26-27-22)23(29)18-9-7-8-12-28(15-18)24(30)32-25(3,4)5/h10-11,13-14,18,23,29H,7-9,12,15H2,1-6H3
InChIKeyUCYUSLUZLFBFHI-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate

tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate (PubChem CID 170226535) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
PubChem CID170226535
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
SMILESCOc1cc(C)ccc1-c1nnc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H35N3O4/c1-16-10-11-19(21(13-16)31-6)22-17(2)14-20(26-27-22)23(29)18-9-7-8-12-28(15-18)24(30)32-25(3,4)5/h10-11,13-14,18,23,29H,7-9,12,15H2,1-6H3
InChIKeyUCYUSLUZLFBFHI-UHFFFAOYSA-N
XLogP4.84
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226419
(R)-[(3R)-1-cyclopropylpiperidin-3-yl]-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 169066845
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
CID 112538964
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
CID 170226604
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate (CID 170226535) is tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate is COc1cc(C)ccc1-c1nnc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate?
The InChIKey is UCYUSLUZLFBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-16-10-11-19(21(13-16)31-6)22-17(2)14-20(26-27-22)23(29)18-9-7-8-12-28(15-18)24(30)32-25(3,4)5/h10-11,13-14,18,23,29H,7-9,12,15H2,1-6H3.
What are the key properties of tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate?
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate is sourced from PubChem (CID 170226535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).