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

C38H48Br2N8O6 — CID 158253099

IUPACtert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1
InChIInChI=1S/C19H23BrN4O4.C19H25BrN4O2/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;1-19(2,3)26-18(25)24-8-4-5-13(11-24)23-17-14-9-12(20)6-7-16(14)22-10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-10,13H,4-5,8,11,21H2,1-3H3,(H,22,23)/t2*13-/m11/s1
InChIKeyGGYLMYNMNMKTMQ-DKAPBGRZSA-N
MW872.66 g/mol
LogP9.11
Rot. Bonds5

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

tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 158253099) has the molecular formula C38H48Br2N8O6 and a molecular weight of 872.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID158253099
Molecular FormulaC38H48Br2N8O6
Molecular Weight872.66 g/mol
Exact Mass870.21
IUPAC Nametert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1
InChIInChI=1S/C19H23BrN4O4.C19H25BrN4O2/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;1-19(2,3)26-18(25)24-8-4-5-13(11-24)23-17-14-9-12(20)6-7-16(14)22-10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-10,13H,4-5,8,11,21H2,1-3H3,(H,22,23)/t2*13-/m11/s1
InChIKeyGGYLMYNMNMKTMQ-DKAPBGRZSA-N
XLogP9.11
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.66
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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]piperazine-1-carboxylate
CID 117889531
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 141432381
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731426
tert-butyl (3R)-3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731428
tert-butyl (3R)-3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731429
1-[1-[4-[(3-Amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate
CID 159188548
tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate
CID 169079894
tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate
CID 171535176
Tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 175149614

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (CID 158253099) is tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-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](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is GGYLMYNMNMKTMQ-DKAPBGRZSA-N. The full InChI is InChI=1S/C19H23BrN4O4.C19H25BrN4O2/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;1-19(2,3)26-18(25)24-8-4-5-13(11-24)23-17-14-9-12(20)6-7-16(14)22-10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-10,13H,4-5,8,11,21H2,1-3H3,(H,22,23)/t2*13-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 872.66 g/mol, XLogP of 9.11, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 158253099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).