lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate

C33H35Cl2LiN8O4 — CID 167581006

IUPAClithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+]
InChIInChI=1S/C17H19ClN4O2.C16H17ClN4O2.Li/c1-24-17(23)13-10-15(18)16(20-11-13)12-21-6-8-22(9-7-21)14-2-4-19-5-3-14;17-14-9-12(16(22)23)10-19-15(14)11-20-5-7-21(8-6-20)13-1-3-18-4-2-13;/h2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2,(H,22,23);/q;;+1/p-1
InChIKeyIKISPYQQTJKDAK-UHFFFAOYSA-M
MW685.54 g/mol
LogP0.06
Rot. Bonds8

About lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate

lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 167581006) has the molecular formula C33H35Cl2LiN8O4 and a molecular weight of 685.54 g/mol. Its IUPAC name is lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID167581006
Molecular FormulaC33H35Cl2LiN8O4
Molecular Weight685.54 g/mol
Exact Mass684.23
IUPAC Namelithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+]
InChIInChI=1S/C17H19ClN4O2.C16H17ClN4O2.Li/c1-24-17(23)13-10-15(18)16(20-11-13)12-21-6-8-22(9-7-21)14-2-4-19-5-3-14;17-14-9-12(16(22)23)10-19-15(14)11-20-5-7-21(8-6-20)13-1-3-18-4-2-13;/h2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2,(H,22,23);/q;;+1/p-1
InChIKeyIKISPYQQTJKDAK-UHFFFAOYSA-M
XLogP0.06
TPSA130.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.54
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate (CID 167581006) is lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.O=C([O-])c1cnc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.[Li+].
What is the InChIKey of lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is IKISPYQQTJKDAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19ClN4O2.C16H17ClN4O2.Li/c1-24-17(23)13-10-15(18)16(20-11-13)12-21-6-8-22(9-7-21)14-2-4-19-5-3-14;17-14-9-12(16(22)23)10-19-15(14)11-20-5-7-21(8-6-20)13-1-3-18-4-2-13;/h2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2,(H,22,23);/q;;+1/p-1.
What are the key properties of lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate?
lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 685.54 g/mol, XLogP of 0.06, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate;methyl 5-chloro-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 167581006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).