2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid

C82H93ClN12O10 — CID 161137820

IUPAC2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C29H33N3O3.C23H24N4O.C12H16N2O2.C11H14N2O2.C7H6ClNO2/c1-29(2,3)35-28(34)31-25-14-12-22(21-10-6-4-7-11-21)18-24(25)19-26(33)23-13-15-27(30-20-23)32-16-8-5-9-17-32;24-21-8-6-18(17-4-2-1-3-5-17)14-20(21)15-22(28)19-7-9-23(26-16-19)27-12-10-25-11-13-27;1-16-12(15)10-5-6-11(13-9-10)14-7-3-2-4-8-14;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5/h4,6-7,10-15,18,20H,5,8-9,16-17,19H2,1-3H3,(H,31,34);1-9,14,16,25H,10-13,15,24H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3
InChIKeyUNALDDRBAHMLMR-UHFFFAOYSA-N
MW1442.17 g/mol
LogP14.83
Rot. Bonds16

About 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid

2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid (PubChem CID 161137820) has the molecular formula C82H93ClN12O10 and a molecular weight of 1442.17 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid
PubChem CID161137820
Molecular FormulaC82H93ClN12O10
Molecular Weight1442.17 g/mol
Exact Mass1440.68
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C29H33N3O3.C23H24N4O.C12H16N2O2.C11H14N2O2.C7H6ClNO2/c1-29(2,3)35-28(34)31-25-14-12-22(21-10-6-4-7-11-21)18-24(25)19-26(33)23-13-15-27(30-20-23)32-16-8-5-9-17-32;24-21-8-6-18(17-4-2-1-3-5-17)14-20(21)15-22(28)19-7-9-23(26-16-19)27-12-10-25-11-13-27;1-16-12(15)10-5-6-11(13-9-10)14-7-3-2-4-8-14;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5/h4,6-7,10-15,18,20H,5,8-9,16-17,19H2,1-3H3,(H,31,34);1-9,14,16,25H,10-13,15,24H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3
InChIKeyUNALDDRBAHMLMR-UHFFFAOYSA-N
XLogP14.83
TPSA277.83 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.17
LogP ≤ 514.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;1-ethyl-3,5-bis(trifluoromethyl)benzene;4-iodo-N-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;methanamine;N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;N-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;1-methylpiperazine;(2-methyl-3-pyridinyl)boronic acid;molecular iodine;iodide
CID 157538180
2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
CID 159335883
CID 139147013
CID 139147013
pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate
CID 141231337
Methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate
CID 155134145
ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 157068551
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
CID 157072364
CID 157204656
CID 157204656
acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
CID 157210072
Benzene-1,2-diamine;tert-butyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate
CID 157260774
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 157402709
Benzene-1,2-diamine;tert-butyl 7-[5-[2-(2-aminophenyl)acetyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate;methyl 4-chlorobenzoate
CID 157422477

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid (CID 161137820) is 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCCCC2)nc1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCCCC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.O=C(O)c1ccc(N2CCCCC2)nc1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid?
The InChIKey is UNALDDRBAHMLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C23H24N4O.C12H16N2O2.C11H14N2O2.C7H6ClNO2/c1-29(2,3)35-28(34)31-25-14-12-22(21-10-6-4-7-11-21)18-24(25)19-26(33)23-13-15-27(30-20-23)32-16-8-5-9-17-32;24-21-8-6-18(17-4-2-1-3-5-17)14-20(21)15-22(28)19-7-9-23(26-16-19)27-12-10-25-11-13-27;1-16-12(15)10-5-6-11(13-9-10)14-7-3-2-4-8-14;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5/h4,6-7,10-15,18,20H,5,8-9,16-17,19H2,1-3H3,(H,31,34);1-9,14,16,25H,10-13,15,24H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid?
2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid has a molecular weight of 1442.17 g/mol, XLogP of 14.83, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 161137820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).