tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate

C19H22BrClN4O4 — CID 139294541

IUPACtert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c([N+](=O)[O-])cnc3cc(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrClN4O4/c1-11-10-23(5-6-24(11)18(26)29-19(2,3)4)17-12-7-14(21)13(20)8-15(12)22-9-16(17)25(27)28/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDMFQWHGOIJPCBK-UHFFFAOYSA-N
MW485.77 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 139294541) has the molecular formula C19H22BrClN4O4 and a molecular weight of 485.77 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID139294541
Molecular FormulaC19H22BrClN4O4
Molecular Weight485.77 g/mol
Exact Mass484.05
IUPAC Nametert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c([N+](=O)[O-])cnc3cc(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrClN4O4/c1-11-10-23(5-6-24(11)18(26)29-19(2,3)4)17-12-7-14(21)13(20)8-15(12)22-9-16(17)25(27)28/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDMFQWHGOIJPCBK-UHFFFAOYSA-N
XLogP5.00
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
CID 144829282
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 163747388
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate (CID 139294541) is tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2c([N+](=O)[O-])cnc3cc(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is DMFQWHGOIJPCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN4O4/c1-11-10-23(5-6-24(11)18(26)29-19(2,3)4)17-12-7-14(21)13(20)8-15(12)22-9-16(17)25(27)28/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 485.77 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139294541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).