tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate

C20H25BrN4O3 — CID 178108232

IUPACtert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
SMILESCC1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1[nH]c1ncc(Br)nc1c2=O
InChIInChI=1S/C20H25BrN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26)
InChIKeyNLNIXCKQBRQPJH-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.86
Rot. Bonds

About tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate

tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate (PubChem CID 178108232) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
PubChem CID178108232
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Nametert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
SMILESCC1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1[nH]c1ncc(Br)nc1c2=O
InChIInChI=1S/C20H25BrN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26)
InChIKeyNLNIXCKQBRQPJH-UHFFFAOYSA-N
XLogP3.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl)piperidine-1-carboxylate
CID 87530743
(4S)-11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108167
CID 178108174
CID 178108174
2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane
CID 178108179
Tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108186
tert-butyl (4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108202
tert-butyl (4S)-11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108228
Tert-butyl 11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108233
tert-butyl (4S)-11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108239
Ethyl 2-[11-(dimethylamino)-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
CID 178108263
Ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate;hydrochloride
CID 178108274
11-Bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate (CID 178108232) is tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate is CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1[nH]c1ncc(Br)nc1c2=O.
What is the InChIKey of tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?
The InChIKey is NLNIXCKQBRQPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26).
What are the key properties of tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?
tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178108232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).