tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate

C21H27Cl2N3O2 — CID 168977580

IUPACtert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc2c(Cl)cc(Cl)nc12
InChIInChI=1S/C21H27Cl2N3O2/c1-12-7-15(8-16-17(22)9-18(23)24-19(12)16)25-10-13(2)26(14(3)11-25)20(27)28-21(4,5)6/h7-9,13-14H,10-11H2,1-6H3/t13-,14+
InChIKeyMWLOVAUUMUOLJC-OKILXGFUSA-N
MW424.37 g/mol
LogP5.68
Rot. Bonds1

About tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168977580) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168977580
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Nametert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc2c(Cl)cc(Cl)nc12
InChIInChI=1S/C21H27Cl2N3O2/c1-12-7-15(8-16-17(22)9-18(23)24-19(12)16)25-10-13(2)26(14(3)11-25)20(27)28-21(4,5)6/h7-9,13-14H,10-11H2,1-6H3/t13-,14+
InChIKeyMWLOVAUUMUOLJC-OKILXGFUSA-N
XLogP5.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175586826
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978788
tert-butyl 4-[7-bromo-8-methyl-2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 169204284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 168977580) is tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate is Cc1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc2c(Cl)cc(Cl)nc12.
What is the InChIKey of tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is MWLOVAUUMUOLJC-OKILXGFUSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-12-7-15(8-16-17(22)9-18(23)24-19(12)16)25-10-13(2)26(14(3)11-25)20(27)28-21(4,5)6/h7-9,13-14H,10-11H2,1-6H3/t13-,14+.
What are the key properties of tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 424.37 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168977580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).