[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate

C22H20Cl3N3O2 — CID 4514076

IUPAC[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate
SMILESCN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H20Cl3N3O2/c1-27-7-9-28(10-8-27)13-14-11-18(24)16-3-2-6-26-20(16)21(14)30-22(29)17-5-4-15(23)12-19(17)25/h2-6,11-12H,7-10,13H2,1H3
InChIKeyZVSJUJGCHKKLDU-UHFFFAOYSA-N
MW464.78 g/mol
LogP5.16
Rot. Bonds4

About [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate

[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate (PubChem CID 4514076) has the molecular formula C22H20Cl3N3O2 and a molecular weight of 464.78 g/mol. Its IUPAC name is [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate
PubChem CID4514076
Molecular FormulaC22H20Cl3N3O2
Molecular Weight464.78 g/mol
Exact Mass463.06
IUPAC Name[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate
SMILESCN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H20Cl3N3O2/c1-27-7-9-28(10-8-27)13-14-11-18(24)16-3-2-6-26-20(16)21(14)30-22(29)17-5-4-15(23)12-19(17)25/h2-6,11-12H,7-10,13H2,1H3
InChIKeyZVSJUJGCHKKLDU-UHFFFAOYSA-N
XLogP5.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
CID 3464185
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
5-chloro-8-(pyridin-2-ylmethoxy)-7-(pyrrolidin-1-ylmethyl)quinoline
CID 4702087
(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
CID 4196759
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
CID 5119641
5-chloro-8-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline
CID 87016276
1-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 71302088
[2-(azetidin-1-ylmethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 24725330
5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-7-carboxamide
CID 58368629

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate?
The IUPAC name of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate (CID 4514076) is [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate is CN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate?
The InChIKey is ZVSJUJGCHKKLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2/c1-27-7-9-28(10-8-27)13-14-11-18(24)16-3-2-6-26-20(16)21(14)30-22(29)17-5-4-15(23)12-19(17)25/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate?
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate has a molecular weight of 464.78 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4514076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).