6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate

C38H47Br2ClN8O8 — CID 158075127

IUPAC6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C19H23BrN4O4.C10H20N2O2.C9H4BrClN2O2/c1-19(2,3)28-18(25)23-8-4-5-13(11-23)22-17-14-9-12(20)6-7-15(14)21-10-16(17)24(26)27;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);8H,4-7,11H2,1-3H3;1-4H/t13-;8-;/m11./s1
InChIKeyFMGVJKAPLXCVET-HRZNLOCRSA-N
MW939.10 g/mol
LogP9.62
Rot. Bonds4

About 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate

6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 158075127) has the molecular formula C38H47Br2ClN8O8 and a molecular weight of 939.10 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID158075127
Molecular FormulaC38H47Br2ClN8O8
Molecular Weight939.10 g/mol
Exact Mass936.16
IUPAC Name6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C19H23BrN4O4.C10H20N2O2.C9H4BrClN2O2/c1-19(2,3)28-18(25)23-8-4-5-13(11-23)22-17-14-9-12(20)6-7-15(14)21-10-16(17)24(26)27;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);8H,4-7,11H2,1-3H3;1-4H/t13-;8-;/m11./s1
InChIKeyFMGVJKAPLXCVET-HRZNLOCRSA-N
XLogP9.62
TPSA209.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.10
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731426
tert-butyl (3R)-3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731429
1-[1-(4-Amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 158935672
Tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 175156131
Tert-butyl 4-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 176255956
tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 178069485
tert-butyl (3R,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 178069499
tert-butyl (3S,4R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 178069514
tert-butyl (3R,4R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 178069517
tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate
CID 171398101

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (CID 158075127) is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is FMGVJKAPLXCVET-HRZNLOCRSA-N. The full InChI is InChI=1S/C19H23BrN4O4.C10H20N2O2.C9H4BrClN2O2/c1-19(2,3)28-18(25)23-8-4-5-13(11-23)22-17-14-9-12(20)6-7-15(14)21-10-16(17)24(26)27;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);8H,4-7,11H2,1-3H3;1-4H/t13-;8-;/m11./s1.
What are the key properties of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 939.10 g/mol, XLogP of 9.62, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 158075127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).