5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C51H65Cl2N9O5 — CID 159166998

IUPAC5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O3.C25H32ClN5O2/c1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19;1-3-20-16-30(23-9-8-22(24(27)32)28-17(23)2)14-15-31(20)21-10-12-29(13-11-21)25(33)18-4-6-19(26)7-5-18/h5-10,21-22H,4,11-17H2,1-3H3;4-9,20-21H,3,10-16H2,1-2H3,(H2,27,32)/t21-;20-/m00/s1
InChIKeyKLESSVYZUABQQI-UQMKSMMSSA-N
MW955.04 g/mol
LogP7.38
Rot. Bonds10

About 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159166998) has the molecular formula C51H65Cl2N9O5 and a molecular weight of 955.04 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID159166998
Molecular FormulaC51H65Cl2N9O5
Molecular Weight955.04 g/mol
Exact Mass953.45
IUPAC Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O3.C25H32ClN5O2/c1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19;1-3-20-16-30(23-9-8-22(24(27)32)28-17(23)2)14-15-31(20)21-10-12-29(13-11-21)25(33)18-4-6-19(26)7-5-18/h5-10,21-22H,4,11-17H2,1-3H3;4-9,20-21H,3,10-16H2,1-2H3,(H2,27,32)/t21-;20-/m00/s1
InChIKeyKLESSVYZUABQQI-UQMKSMMSSA-N
XLogP7.38
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.04
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

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)-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 5-[(5S)-3-[[4-[[[(3S)-1-(6-carbamoyl-3-pyridinyl)piperidin-3-yl]-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl]amino]methyl]-2-pyridinyl]methyl]-5-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylate
CID 169650858
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
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 59432824
methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432825
methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432844
ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate
CID 67999091

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159166998) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is KLESSVYZUABQQI-UQMKSMMSSA-N. The full InChI is InChI=1S/C26H33ClN4O3.C25H32ClN5O2/c1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19;1-3-20-16-30(23-9-8-22(24(27)32)28-17(23)2)14-15-31(20)21-10-12-29(13-11-21)25(33)18-4-6-19(26)7-5-18/h5-10,21-22H,4,11-17H2,1-3H3;4-9,20-21H,3,10-16H2,1-2H3,(H2,27,32)/t21-;20-/m00/s1.
What are the key properties of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 955.04 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159166998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).