5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium

C29H44Cl2N8O4 — CID 69400987

IUPAC5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.CC(C)CCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.O=C([O-])c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2.C10H12ClN3O2.C4H10N2/c1-11(2)3-8-21-15(20)12-9-13(16)14(18-10-12)19-6-4-17-5-7-19;11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14;1-2-6-4-3-5-1/h9-11,17H,3-8H2,1-2H3;5-6,12H,1-4H2,(H,15,16);5-6H,1-4H2
InChIKeyJFPWDMDWNKWXMC-UHFFFAOYSA-N
MW639.63 g/mol
LogP0.01
Rot. Bonds7

About 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium

5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium (PubChem CID 69400987) has the molecular formula C29H44Cl2N8O4 and a molecular weight of 639.63 g/mol. Its IUPAC name is 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium.

Molecular Properties

Compound Name5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium
PubChem CID69400987
Molecular FormulaC29H44Cl2N8O4
Molecular Weight639.63 g/mol
Exact Mass638.29
IUPAC Name5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.CC(C)CCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.O=C([O-])c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2.C10H12ClN3O2.C4H10N2/c1-11(2)3-8-21-15(20)12-9-13(16)14(18-10-12)19-6-4-17-5-7-19;11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14;1-2-6-4-3-5-1/h9-11,17H,3-8H2,1-2H3;5-6,12H,1-4H2,(H,15,16);5-6H,1-4H2
InChIKeyJFPWDMDWNKWXMC-UHFFFAOYSA-N
XLogP0.01
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium?
The IUPAC name of 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium (CID 69400987) is 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium.
What is the SMILES notation for 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium?
The canonical SMILES for 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium is C1C[NH2+]CCN1.CC(C)CCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.O=C([O-])c1cnc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium?
The InChIKey is JFPWDMDWNKWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2.C10H12ClN3O2.C4H10N2/c1-11(2)3-8-21-15(20)12-9-13(16)14(18-10-12)19-6-4-17-5-7-19;11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14;1-2-6-4-3-5-1/h9-11,17H,3-8H2,1-2H3;5-6,12H,1-4H2,(H,15,16);5-6H,1-4H2.
What are the key properties of 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium?
5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium has a molecular weight of 639.63 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;piperazin-1-ium is sourced from PubChem (CID 69400987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).