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

C36H43Br2ClN8O8 — CID 159871938

IUPAC6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H21BrN4O4.C9H4BrClN2O2.C9H18N2O2/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);1-4H;7H,4-6,10H2,1-3H3/t12-;;7-/m1.1/s1
InChIKeyNSLQZKIWQUUPDO-PVOIQKRISA-N
MW911.05 g/mol
LogP8.84
Rot. Bonds4

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

6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 159871938) has the molecular formula C36H43Br2ClN8O8 and a molecular weight of 911.05 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID159871938
Molecular FormulaC36H43Br2ClN8O8
Molecular Weight911.05 g/mol
Exact Mass908.13
IUPAC Name6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H21BrN4O4.C9H4BrClN2O2.C9H18N2O2/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);1-4H;7H,4-6,10H2,1-3H3/t12-;;7-/m1.1/s1
InChIKeyNSLQZKIWQUUPDO-PVOIQKRISA-N
XLogP8.84
TPSA209.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.05
LogP ≤ 58.84
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'}

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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
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
{2-[4-(6-Bromo-3-nitro-quinolin-4-ylamino)-phenyl]-ethyl}-carbamic acid tert-butyl ester
CID 69520927

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate (CID 159871938) is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[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-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is NSLQZKIWQUUPDO-PVOIQKRISA-N. The full InChI is InChI=1S/C18H21BrN4O4.C9H4BrClN2O2.C9H18N2O2/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);1-4H;7H,4-6,10H2,1-3H3/t12-;;7-/m1.1/s1.
What are the key properties of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
6-bromo-4-chloro-3-nitroquinoline;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 911.05 g/mol, XLogP of 8.84, 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-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).