methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate

C25H27ClN4O4 — CID 159461085

IUPACmethyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Cl.COC(=O)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O2.C7H6ClNO2/c1-23-18(22)16-8-5-9-19-17(16)21-12-10-20(11-13-21)14-15-6-3-2-4-7-15;1-11-7(10)5-3-2-4-9-6(5)8/h2-9H,10-14H2,1H3;2-4H,1H3
InChIKeyLUPGQFSBBLJZPC-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate

methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate (PubChem CID 159461085) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate
PubChem CID159461085
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Namemethyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Cl.COC(=O)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O2.C7H6ClNO2/c1-23-18(22)16-8-5-9-19-17(16)21-12-10-20(11-13-21)14-15-6-3-2-4-7-15;1-11-7(10)5-3-2-4-9-6(5)8/h2-9H,10-14H2,1H3;2-4H,1H3
InChIKeyLUPGQFSBBLJZPC-UHFFFAOYSA-N
XLogP3.71
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
2-{4-[4-(4,4-Dimethyl-2,6-dioxo-piperidin-1-yl)-butyl]-piperazin-1-yl}-nicotinic acid methyl ester
CID 13771043
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate (CID 159461085) is methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate is COC(=O)c1cccnc1Cl.COC(=O)c1cccnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate?
The InChIKey is LUPGQFSBBLJZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C7H6ClNO2/c1-23-18(22)16-8-5-9-19-17(16)21-12-10-20(11-13-21)14-15-6-3-2-4-7-15;1-11-7(10)5-3-2-4-9-6(5)8/h2-9H,10-14H2,1H3;2-4H,1H3.
What are the key properties of methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate?
methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 159461085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).