1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate

C21H24BrN3O5 — CID 146482013

IUPAC1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2c(N=O)cnc3ccc(Br)cc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)25-9-7-21(8-10-25,18(26)29-4)17-14-11-13(22)5-6-15(14)23-12-16(17)24-28/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIJCPTYJEGCSPFV-UHFFFAOYSA-N
MW478.34 g/mol
LogP4.84
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate (PubChem CID 146482013) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
PubChem CID146482013
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2c(N=O)cnc3ccc(Br)cc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)25-9-7-21(8-10-25,18(26)29-4)17-14-11-13(22)5-6-15(14)23-12-16(17)24-28/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIJCPTYJEGCSPFV-UHFFFAOYSA-N
XLogP4.84
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
CID 58770778
tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron
CID 167665482
tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 175739710
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761
1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 155781961

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate (CID 146482013) is 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate is COC(=O)C1(c2c(N=O)cnc3ccc(Br)cc23)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate?
The InChIKey is IJCPTYJEGCSPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)25-9-7-21(8-10-25,18(26)29-4)17-14-11-13(22)5-6-15(14)23-12-16(17)24-28/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate has a molecular weight of 478.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 146482013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).