5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid

C70H91BrN12O15 — CID 159168131

IUPAC5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid
SMILESCCOC(=O)C1CCN(c2ccc(N)nc2)CC1.CCOC(=O)C1CCN(c2ccc(NC(=O)Cc3cccc(C)c3)nc2)CC1.CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cc1cccc(CC(=O)O)c1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C22H27N3O3.C13H17N3O4.C13H19N3O2.C9H10O2.C8H15NO2.C5H3BrN2O2/c1-3-28-22(27)18-9-11-25(12-10-18)19-7-8-20(23-15-19)24-21(26)14-17-6-4-5-16(2)13-17;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;1-2-18-13(17)10-5-7-16(8-6-10)11-3-4-12(14)15-9-11;1-7-3-2-4-8(5-7)6-9(10)11;1-2-11-8(10)7-3-5-9-6-4-7;6-4-1-2-5(7-3-4)8(9)10/h4-8,13,15,18H,3,9-12,14H2,1-2H3,(H,23,24,26);3-4,9-10H,2,5-8H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,14,15);2-5H,6H2,1H3,(H,10,11);7,9H,2-6H2,1H3;1-3H
InChIKeyKLIHXYBITOJTCP-UHFFFAOYSA-N
MW1420.47 g/mol
LogP10.49
Rot. Bonds18

About 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid

5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid (PubChem CID 159168131) has the molecular formula C70H91BrN12O15 and a molecular weight of 1420.47 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid
PubChem CID159168131
Molecular FormulaC70H91BrN12O15
Molecular Weight1420.47 g/mol
Exact Mass1418.59
IUPAC Name5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid
SMILESCCOC(=O)C1CCN(c2ccc(N)nc2)CC1.CCOC(=O)C1CCN(c2ccc(NC(=O)Cc3cccc(C)c3)nc2)CC1.CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cc1cccc(CC(=O)O)c1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C22H27N3O3.C13H17N3O4.C13H19N3O2.C9H10O2.C8H15NO2.C5H3BrN2O2/c1-3-28-22(27)18-9-11-25(12-10-18)19-7-8-20(23-15-19)24-21(26)14-17-6-4-5-16(2)13-17;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;1-2-18-13(17)10-5-7-16(8-6-10)11-3-4-12(14)15-9-11;1-7-3-2-4-8(5-7)6-9(10)11;1-2-11-8(10)7-3-5-9-6-4-7;6-4-1-2-5(7-3-4)8(9)10/h4-8,13,15,18H,3,9-12,14H2,1-2H3,(H,23,24,26);3-4,9-10H,2,5-8H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,14,15);2-5H,6H2,1H3,(H,10,11);7,9H,2-6H2,1H3;1-3H
InChIKeyKLIHXYBITOJTCP-UHFFFAOYSA-N
XLogP10.49
TPSA357.21 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.47
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157454694
5-Bromo-2-nitropyridine;1-bromopiperazine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperidine-1-carboxylate
CID 157900574
2-bromo-4-phenylpyridine;ethyl 7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;molecular iodine;4-phenyl-N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
CID 158384385
5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride
CID 158695623
4-(6-amino-3-pyridinyl)piperazin-2-one;5-bromo-2-nitropyridine;2,5-dihydro-1H-pyrazin-4-ium-6-one;2-[4-(2-methyl-4-pyridinyl)phenyl]acetic acid;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide;4-(6-nitro-3-pyridinyl)piperazin-2-one
CID 159592421
5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid
CID 160639456
4-(6-amino-3-pyridinyl)piperazin-2-one;5-bromo-2-nitropyridine;2-[4-(2-methyl-4-pyridinyl)phenyl]acetic acid;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide;4-(6-nitro-3-pyridinyl)piperazin-2-one;piperazin-2-one
CID 160688100
5-Bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperidine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161414922
1-(6-amino-3-pyridinyl)piperidine-4-carbonitrile;5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile;1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride
CID 161606899
1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid
CID 162023961
2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
CID 162123027
2-bromo-5-methylpyridine;ethyl 7-[(5-methyl-2-pyridinyl)-pyridin-3-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-2-pyridinyl)-pyridin-3-ylamino]heptanamide;5-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
CID 162197554

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid?
The IUPAC name of 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid (CID 159168131) is 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid?
The canonical SMILES for 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid is CCOC(=O)C1CCN(c2ccc(N)nc2)CC1.CCOC(=O)C1CCN(c2ccc(NC(=O)Cc3cccc(C)c3)nc2)CC1.CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cc1cccc(CC(=O)O)c1.O=[N+]([O-])c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid?
The InChIKey is KLIHXYBITOJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C13H17N3O4.C13H19N3O2.C9H10O2.C8H15NO2.C5H3BrN2O2/c1-3-28-22(27)18-9-11-25(12-10-18)19-7-8-20(23-15-19)24-21(26)14-17-6-4-5-16(2)13-17;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;1-2-18-13(17)10-5-7-16(8-6-10)11-3-4-12(14)15-9-11;1-7-3-2-4-8(5-7)6-9(10)11;1-2-11-8(10)7-3-5-9-6-4-7;6-4-1-2-5(7-3-4)8(9)10/h4-8,13,15,18H,3,9-12,14H2,1-2H3,(H,23,24,26);3-4,9-10H,2,5-8H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,14,15);2-5H,6H2,1H3,(H,10,11);7,9H,2-6H2,1H3;1-3H.
What are the key properties of 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid?
5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid has a molecular weight of 1420.47 g/mol, XLogP of 10.49, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate;ethyl 1-[6-[[2-(3-methylphenyl)acetyl]amino]-3-pyridinyl]piperidine-4-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 159168131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).