lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate

C35H37Cl2LiN6O4 — CID 167630171

IUPAClithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+]
InChIInChI=1S/C18H20ClN3O2.C17H18ClN3O2.Li/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15;/h2-7,12H,8-11,13H2,1H3;1-6,11H,7-10,12H2,(H,22,23);/q;;+1/p-1
InChIKeyBBRJCMMJTOEVPM-UHFFFAOYSA-M
MW683.57 g/mol
LogP1.27
Rot. Bonds8

About lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate

lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate (PubChem CID 167630171) has the molecular formula C35H37Cl2LiN6O4 and a molecular weight of 683.57 g/mol. Its IUPAC name is lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namelithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
PubChem CID167630171
Molecular FormulaC35H37Cl2LiN6O4
Molecular Weight683.57 g/mol
Exact Mass682.24
IUPAC Namelithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+]
InChIInChI=1S/C18H20ClN3O2.C17H18ClN3O2.Li/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15;/h2-7,12H,8-11,13H2,1H3;1-6,11H,7-10,12H2,(H,22,23);/q;;+1/p-1
InChIKeyBBRJCMMJTOEVPM-UHFFFAOYSA-M
XLogP1.27
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.57
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate (CID 167630171) is lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+].
What is the InChIKey of lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The InChIKey is BBRJCMMJTOEVPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20ClN3O2.C17H18ClN3O2.Li/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15;/h2-7,12H,8-11,13H2,1H3;1-6,11H,7-10,12H2,(H,22,23);/q;;+1/p-1.
What are the key properties of lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate has a molecular weight of 683.57 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 167630171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).