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

C53H73Cl2N9O3 — CID 157360753

IUPAC5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCCNC(=O)c1ccc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H38ClN5O.C26H35ClN4O2/c1-4-23-19-32(26-11-10-25(30-20(26)3)27(34)29-5-2)16-17-33(23)24-12-14-31(15-13-24)18-21-6-8-22(28)9-7-21;1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h6-11,23-24H,4-5,12-19H2,1-3H3,(H,29,34);5-10,22-23H,4,11-18H2,1-3H3/t23-;22-/m00/s1
InChIKeyBIPMWPJQLZYAEA-UGHHBTDHSA-N
MW955.13 g/mol
LogP8.75
Rot. Bonds13

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

5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 157360753) has the molecular formula C53H73Cl2N9O3 and a molecular weight of 955.13 g/mol. Its IUPAC name is 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID157360753
Molecular FormulaC53H73Cl2N9O3
Molecular Weight955.13 g/mol
Exact Mass953.52
IUPAC Name5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCCNC(=O)c1ccc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H38ClN5O.C26H35ClN4O2/c1-4-23-19-32(26-11-10-25(30-20(26)3)27(34)29-5-2)16-17-33(23)24-12-14-31(15-13-24)18-21-6-8-22(28)9-7-21;1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h6-11,23-24H,4-5,12-19H2,1-3H3,(H,29,34);5-10,22-23H,4,11-18H2,1-3H3/t23-;22-/m00/s1
InChIKeyBIPMWPJQLZYAEA-UGHHBTDHSA-N
XLogP8.75
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.13
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]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-[(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
methyl 3-[2-[[(2S)-5-[(4-chlorophenyl)methoxycarbonylamino]-2-(quinoline-2-carbonylamino)pentanoyl]amino]phenyl]propanoate
CID 69520945

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 157360753) is 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CCNC(=O)c1ccc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is BIPMWPJQLZYAEA-UGHHBTDHSA-N. The full InChI is InChI=1S/C27H38ClN5O.C26H35ClN4O2/c1-4-23-19-32(26-11-10-25(30-20(26)3)27(34)29-5-2)16-17-33(23)24-12-14-31(15-13-24)18-21-6-8-22(28)9-7-21;1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h6-11,23-24H,4-5,12-19H2,1-3H3,(H,29,34);5-10,22-23H,4,11-18H2,1-3H3/t23-;22-/m00/s1.
What are the key properties of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 955.13 g/mol, XLogP of 8.75, 13 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-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 157360753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).