methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate

C70H102ClN11O9 — CID 159621337

IUPACmethyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCCCC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O3.C24H38N4O4.C20H31N3O2/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;1-7-18-16-27(21-9-8-20(22(29)31-6)25-17(21)2)14-15-28(18)19-10-12-26(13-11-19)23(30)32-24(3,4)5;1-4-16-14-22(12-13-23(16)17-8-6-5-7-9-17)19-11-10-18(20(24)25-3)21-15(19)2/h5-10,21-22H,4,11-17H2,1-3H3;8-9,18-19H,7,10-16H2,1-6H3;10-11,16-17H,4-9,12-14H2,1-3H3/t21-;18-;16-/m000/s1
InChIKeyMNXQUDGQRQVOMZ-OPNHFHRZSA-N
MW1277.11 g/mol
LogP10.92
Rot. Bonds13

About methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159621337) has the molecular formula C70H102ClN11O9 and a molecular weight of 1277.11 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID159621337
Molecular FormulaC70H102ClN11O9
Molecular Weight1277.11 g/mol
Exact Mass1275.76
IUPAC Namemethyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCCCC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O3.C24H38N4O4.C20H31N3O2/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;1-7-18-16-27(21-9-8-20(22(29)31-6)25-17(21)2)14-15-28(18)19-10-12-26(13-11-19)23(30)32-24(3,4)5;1-4-16-14-22(12-13-23(16)17-8-6-5-7-9-17)19-11-10-18(20(24)25-3)21-15(19)2/h5-10,21-22H,4,11-17H2,1-3H3;8-9,18-19H,7,10-16H2,1-6H3;10-11,16-17H,4-9,12-14H2,1-3H3/t21-;18-;16-/m000/s1
InChIKeyMNXQUDGQRQVOMZ-OPNHFHRZSA-N
XLogP10.92
TPSA186.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.11
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-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-[(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
methyl 5-[(3S)-3-ethyl-4-[1-(4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 68249016
tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
CID 157121652

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159621337) is methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCCCC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is MNXQUDGQRQVOMZ-OPNHFHRZSA-N. The full InChI is InChI=1S/C26H33ClN4O3.C24H38N4O4.C20H31N3O2/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;1-7-18-16-27(21-9-8-20(22(29)31-6)25-17(21)2)14-15-28(18)19-10-12-26(13-11-19)23(30)32-24(3,4)5;1-4-16-14-22(12-13-23(16)17-8-6-5-7-9-17)19-11-10-18(20(24)25-3)21-15(19)2/h5-10,21-22H,4,11-17H2,1-3H3;8-9,18-19H,7,10-16H2,1-6H3;10-11,16-17H,4-9,12-14H2,1-3H3/t21-;18-;16-/m000/s1.
What are the key properties of methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 1277.11 g/mol, XLogP of 10.92, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159621337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).