N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid

C60H61ClN14O15 — CID 167648107

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid
SMILESCC1CC(C)CN(CCCNC(=O)c2cccnc2Nc2cccc([N+](=O)[O-])c2)C1.COC(=O)c1cccnc1Cl.COC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1.Nc1cccc([N+](=O)[O-])c1.O=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H29N5O3.C13H11N3O4.C12H9N3O4.C7H6ClNO2.C6H6N2O2/c1-16-12-17(2)15-26(14-16)11-5-10-24-22(28)20-8-4-9-23-21(20)25-18-6-3-7-19(13-18)27(29)30;1-20-13(17)11-6-3-7-14-12(11)15-9-4-2-5-10(8-9)16(18)19;16-12(17)10-5-2-6-13-11(10)14-8-3-1-4-9(7-8)15(18)19;1-11-7(10)5-3-2-4-9-6(5)8;7-5-2-1-3-6(4-5)8(9)10/h3-4,6-9,13,16-17H,5,10-12,14-15H2,1-2H3,(H,23,25)(H,24,28);2-8H,1H3,(H,14,15);1-7H,(H,13,14)(H,16,17);2-4H,1H3;1-4H,7H2
InChIKeyQECKTALDESUBKF-UHFFFAOYSA-N
MW1253.68 g/mol
LogP11.48
Rot. Bonds18

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid (PubChem CID 167648107) has the molecular formula C60H61ClN14O15 and a molecular weight of 1253.68 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid
PubChem CID167648107
Molecular FormulaC60H61ClN14O15
Molecular Weight1253.68 g/mol
Exact Mass1252.41
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid
SMILESCC1CC(C)CN(CCCNC(=O)c2cccnc2Nc2cccc([N+](=O)[O-])c2)C1.COC(=O)c1cccnc1Cl.COC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1.Nc1cccc([N+](=O)[O-])c1.O=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H29N5O3.C13H11N3O4.C12H9N3O4.C7H6ClNO2.C6H6N2O2/c1-16-12-17(2)15-26(14-16)11-5-10-24-22(28)20-8-4-9-23-21(20)25-18-6-3-7-19(13-18)27(29)30;1-20-13(17)11-6-3-7-14-12(11)15-9-4-2-5-10(8-9)16(18)19;16-12(17)10-5-2-6-13-11(10)14-8-3-1-4-9(7-8)15(18)19;1-11-7(10)5-3-2-4-9-6(5)8;7-5-2-1-3-6(4-5)8(9)10/h3-4,6-9,13,16-17H,5,10-12,14-15H2,1-2H3,(H,23,25)(H,24,28);2-8H,1H3,(H,14,15);1-7H,(H,13,14)(H,16,17);2-4H,1H3;1-4H,7H2
InChIKeyQECKTALDESUBKF-UHFFFAOYSA-N
XLogP11.48
TPSA408.47 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.68
LogP ≤ 511.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid with MolForge

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Related Compounds

Ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 159245854
6-Chloro-4-(ethylamino)pyridine-3-carbaldehyde;[6-chloro-4-(ethylamino)-3-pyridinyl]methanol;7-chloro-1-ethyl-1,6-naphthyridin-2-one;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one;5-fluoropyridin-2-amine
CID 157183753
5-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate
CID 157258693
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-cyclopropylpyridine-3-carboxamide;bis(4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid);cyclopropanamine;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 157269846
tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 157270743
CID 157310825
CID 157310825
2-(aziridin-1-yl)-5-nitropyridine-3-carboxamide;2-chloro-3-methyl-5-nitropyridine;2-chloro-5-nitropyridine-3-carboxamide;2-chloro-5-nitropyridine-3-carboxylic acid;3-methyl-5-nitro-1H-pyridin-2-one;3-methylpyridin-2-amine
CID 157503149
6-[4-(4-Acetylpiperazin-1-yl)anilino]-2-(cyclobutylamino)pyridine-3-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;6-chloro-2-(cyclobutylamino)pyridine-3-carboxamide;6-chloro-2-(cyclobutylamino)pyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid;methyl 6-chloro-2-(cyclobutylamino)pyridine-3-carboxylate;methyl 2,6-dichloropyridine-3-carboxylate
CID 157504308
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-fluorobenzoate;methyl 3-fluoro-4-formylbenzoate;chloride
CID 157575647
7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;7-(hydroxymethyl)-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl butanoate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2-methoxy-2-oxoethyl)-methylamino]-5-nitropyridine-3-carboxylate;methyl 4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate
CID 157680449
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride
CID 157799302
7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl butanoate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2-methoxy-2-oxoethyl)-methylamino]-5-nitropyridine-3-carboxylate;methyl 4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylic acid
CID 158078646

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid (CID 167648107) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid is CC1CC(C)CN(CCCNC(=O)c2cccnc2Nc2cccc([N+](=O)[O-])c2)C1.COC(=O)c1cccnc1Cl.COC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1.Nc1cccc([N+](=O)[O-])c1.O=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid?
The InChIKey is QECKTALDESUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.C13H11N3O4.C12H9N3O4.C7H6ClNO2.C6H6N2O2/c1-16-12-17(2)15-26(14-16)11-5-10-24-22(28)20-8-4-9-23-21(20)25-18-6-3-7-19(13-18)27(29)30;1-20-13(17)11-6-3-7-14-12(11)15-9-4-2-5-10(8-9)16(18)19;16-12(17)10-5-2-6-13-11(10)14-8-3-1-4-9(7-8)15(18)19;1-11-7(10)5-3-2-4-9-6(5)8;7-5-2-1-3-6(4-5)8(9)10/h3-4,6-9,13,16-17H,5,10-12,14-15H2,1-2H3,(H,23,25)(H,24,28);2-8H,1H3,(H,14,15);1-7H,(H,13,14)(H,16,17);2-4H,1H3;1-4H,7H2.
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid has a molecular weight of 1253.68 g/mol, XLogP of 11.48, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-nitroanilino)pyridine-3-carboxamide;methyl 2-chloropyridine-3-carboxylate;methyl 2-(3-nitroanilino)pyridine-3-carboxylate;3-nitroaniline;2-(3-nitroanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 167648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).