tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate

C40H49Cl3N6O8 — CID 158370811

IUPACtert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C20H24ClN3O4.C11H7Cl2NO2.C9H18N2O2/c1-20(2,3)28-19(26)24-9-7-23(8-10-24)17-12-16(18(25)27-4)22-15-11-13(21)5-6-14(15)17;1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11-12H,7-10H2,1-4H3;2-5H,1H3;10H,4-7H2,1-3H3
InChIKeyGUOXXCHGNBWWKG-UHFFFAOYSA-N
MW848.22 g/mol
LogP7.89
Rot. Bonds3

About tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate

tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate (PubChem CID 158370811) has the molecular formula C40H49Cl3N6O8 and a molecular weight of 848.22 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
PubChem CID158370811
Molecular FormulaC40H49Cl3N6O8
Molecular Weight848.22 g/mol
Exact Mass846.27
IUPAC Nametert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C20H24ClN3O4.C11H7Cl2NO2.C9H18N2O2/c1-20(2,3)28-19(26)24-9-7-23(8-10-24)17-12-16(18(25)27-4)22-15-11-13(21)5-6-14(15)17;1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11-12H,7-10H2,1-4H3;2-5H,1H3;10H,4-7H2,1-3H3
InChIKeyGUOXXCHGNBWWKG-UHFFFAOYSA-N
XLogP7.89
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.22
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Piperazineethanol, 4-phenyl-, N-(7-chloro-2-methyl-4-quinolyl)anthranilate, dihydrochloride
CID 3053376
2-(4-Phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 3053377
Ethyl 5,7-dichloro-4-[4-(4-fluorophenyl)-1-piperazinyl]-2-quinolinecarboxylate
CID 1047227
Ethyl 7-chloro-4-[4-(4-fluorophenylaminocarbonyl)piperazin-1-yl]quinoline-2-carboxylate
CID 21101815
Ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161580991
Tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
CID 174489606
Ethyl 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-7-chloroquinoline-2-carboxylate
CID 21101814
7-Chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
CID 21101962
2-(Diethylamino)ethyl 5,7-dichloro-4-[2-(diethylamino)ethoxycarbonyl-methylamino]quinoline-2-carboxylate
CID 21647745
[4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate
CID 46213620
Methyl 4-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}quinoline-2-carboxylate
CID 46941938
methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate
CID 58440627

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The IUPAC name of tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate (CID 158370811) is tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The InChIKey is GUOXXCHGNBWWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4.C11H7Cl2NO2.C9H18N2O2/c1-20(2,3)28-19(26)24-9-7-23(8-10-24)17-12-16(18(25)27-4)22-15-11-13(21)5-6-14(15)17;1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11-12H,7-10H2,1-4H3;2-5H,1H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate has a molecular weight of 848.22 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate is sourced from PubChem (CID 158370811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).