methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride

C39H58Cl2N6O5 — CID 161458130

IUPACmethane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
SMILESC.C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H26ClN3O3.C15H23N3O2.2CH4.ClH/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16;1-5-12-9-18(10(2)8-16-12)14-7-6-13(15(19)20-4)17-11(14)3;;;/h6-11,14,18H,5,12-13H2,1-4H3;6-7,10,12,16H,5,8-9H2,1-4H3;2*1H4;1H/t14-,18+;10-,12+;;;/m11.../s1
InChIKeyACDWUALNDKECPQ-KKNYMBEXSA-N
MW761.84 g/mol
LogP7.41
Rot. Bonds7

About methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride

methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride (PubChem CID 161458130) has the molecular formula C39H58Cl2N6O5 and a molecular weight of 761.84 g/mol. Its IUPAC name is methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
PubChem CID161458130
Molecular FormulaC39H58Cl2N6O5
Molecular Weight761.84 g/mol
Exact Mass760.38
IUPAC Namemethane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
SMILESC.C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H26ClN3O3.C15H23N3O2.2CH4.ClH/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16;1-5-12-9-18(10(2)8-16-12)14-7-6-13(15(19)20-4)17-11(14)3;;;/h6-11,14,18H,5,12-13H2,1-4H3;6-7,10,12,16H,5,8-9H2,1-4H3;2*1H4;1H/t14-,18+;10-,12+;;;/m11.../s1
InChIKeyACDWUALNDKECPQ-KKNYMBEXSA-N
XLogP7.41
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.84
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394485
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432826
methyl 5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 68248517
methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 143544888
tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dihydrochloride
CID 159578799
tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride
CID 159578800
tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methane;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dihydrochloride
CID 161222331
Methyl 6-[[[1-(3,4-dichlorobenzoyl)piperidin-4-yl]methylamino]methyl]pyridine-2-carboxylate
CID 53778223
Ethyl 6-[[[1-(3,4-dichlorobenzoyl)piperidin-4-yl]methylamino]methyl]pyridine-2-carboxylate
CID 53922165
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59395989
methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432823

Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?
The IUPAC name of methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride (CID 161458130) is methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?
The canonical SMILES for methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride is C.C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?
The InChIKey is ACDWUALNDKECPQ-KKNYMBEXSA-N. The full InChI is InChI=1S/C22H26ClN3O3.C15H23N3O2.2CH4.ClH/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16;1-5-12-9-18(10(2)8-16-12)14-7-6-13(15(19)20-4)17-11(14)3;;;/h6-11,14,18H,5,12-13H2,1-4H3;6-7,10,12,16H,5,8-9H2,1-4H3;2*1H4;1H/t14-,18+;10-,12+;;;/m11.../s1.
What are the key properties of methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?
methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride has a molecular weight of 761.84 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 161458130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).