tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate

C28H37N5O4 — CID 118256276

IUPACtert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
SMILESCc1[nH]nc2cc(-c3ccc(N)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(OC3CCOCC3)c12
InChIInChI=1S/C28H37N5O4/c1-18-26-23(31-30-18)15-20(17-25(26)36-21-7-13-35-14-8-21)19-5-6-22(29)24(16-19)32-9-11-33(12-10-32)27(34)37-28(2,3)4/h5-6,15-17,21H,7-14,29H2,1-4H3,(H,30,31)
InChIKeyXZBFXNKQBPPUKN-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118256276) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID118256276
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Nametert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
SMILESCc1[nH]nc2cc(-c3ccc(N)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(OC3CCOCC3)c12
InChIInChI=1S/C28H37N5O4/c1-18-26-23(31-30-18)15-20(17-25(26)36-21-7-13-35-14-8-21)19-5-6-22(29)24(16-19)32-9-11-33(12-10-32)27(34)37-28(2,3)4/h5-6,15-17,21H,7-14,29H2,1-4H3,(H,30,31)
InChIKeyXZBFXNKQBPPUKN-UHFFFAOYSA-N
XLogP4.74
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256254
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552126
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
CID 118256208
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate (CID 118256276) is tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate is Cc1[nH]nc2cc(-c3ccc(N)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(OC3CCOCC3)c12.
What is the InChIKey of tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is XZBFXNKQBPPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-18-26-23(31-30-18)15-20(17-25(26)36-21-7-13-35-14-8-21)19-5-6-22(29)24(16-19)32-9-11-33(12-10-32)27(34)37-28(2,3)4/h5-6,15-17,21H,7-14,29H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).