5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid

C50H63N7O17 — CID 159412526

IUPAC5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid
SMILESC1COCCN1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)cn1.COC(=O)c1ccc(C(=O)OC(C)(C)C)cn1.O=C(O)c1ccc(C(=O)N2CCOCC2)nc1
InChIInChI=1S/C15H20N2O4.C12H15NO4.C11H12N2O4.C8H7NO4.C4H9NO/c1-15(2,3)21-14(19)11-4-5-12(16-10-11)13(18)17-6-8-20-9-7-17;1-12(2,3)17-10(14)8-5-6-9(13-7-8)11(15)16-4;14-10(13-3-5-17-6-4-13)9-2-1-8(7-12-9)11(15)16;1-13-8(12)6-3-2-5(4-9-6)7(10)11;1-3-6-4-2-5-1/h4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;1-2,7H,3-6H2,(H,15,16);2-4H,1H3,(H,10,11);5H,1-4H2
InChIKeyLOTHEGLMBGALQM-UHFFFAOYSA-N
MW1034.09 g/mol
LogP3.76
Rot. Bonds8

About 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid

5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid (PubChem CID 159412526) has the molecular formula C50H63N7O17 and a molecular weight of 1034.09 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid
PubChem CID159412526
Molecular FormulaC50H63N7O17
Molecular Weight1034.09 g/mol
Exact Mass1033.43
IUPAC Name5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid
SMILESC1COCCN1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)cn1.COC(=O)c1ccc(C(=O)OC(C)(C)C)cn1.O=C(O)c1ccc(C(=O)N2CCOCC2)nc1
InChIInChI=1S/C15H20N2O4.C12H15NO4.C11H12N2O4.C8H7NO4.C4H9NO/c1-15(2,3)21-14(19)11-4-5-12(16-10-11)13(18)17-6-8-20-9-7-17;1-12(2,3)17-10(14)8-5-6-9(13-7-8)11(15)16-4;14-10(13-3-5-17-6-4-13)9-2-1-8(7-12-9)11(15)16;1-13-8(12)6-3-2-5(4-9-6)7(10)11;1-3-6-4-2-5-1/h4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;1-2,7H,3-6H2,(H,15,16);2-4H,1H3,(H,10,11);5H,1-4H2
InChIKeyLOTHEGLMBGALQM-UHFFFAOYSA-N
XLogP3.76
TPSA311.70 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.09
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
5-Methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
CID 160880195
Sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methane;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 161471206
Sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
CID 161486227
tert-butyl pyridine-4-carboxylate;N,N-dimethylpyridine-4-carboxamide;tris(ethyl pyridine-4-carboxylate);1,1,1,3,3,3-hexafluoropropan-2-yl pyridine-4-carboxylate;methyl pyridine-2-carboxylate;methyl pyridine-3-carboxylate;methyl pyridine-4-carboxylate;propan-2-yl pyridine-4-carboxylate
CID 161654984
5-Methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carboxylate
CID 161793570
Ethyl pyridine-3-carboxylate;6-[[2-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyridine-3-carboxylic acid
CID 161868551
6-[[4-[[6-(2-aminoethylcarbamoyl)-4-methyl-2-pyridinyl]methyl]-7-[(3-carboxylato-5-methylpyridin-1-ium-1-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;ditert-butyl 7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate;dysprosium(3+);ethyl 6-[[4-[(3-ethoxycarbonyl-5-methylpyridin-1-ium-1-yl)methyl]-7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;4-methyl-6-(1,4,7-triazonan-1-ylmethyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyridine-2-carboxamide;1,4,7-triazonane
CID 161875749
Methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate;methyl 6-(pyrrolidine-1-carbonyl)pyridine-3-carboxylate;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
CID 161989574
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;(1-methylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 165014595
methyl 6-formylpyridine-3-carboxylate;methyl 6-[[3-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-3-carboxylate;6-[[3-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-3-carboxylic acid;2,2,2-trifluoro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 165073859
cobalt(3+);methanol;5-methoxycarbonyl-N-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[[(5-methoxycarbonyl-2-pyridinyl)-oxidomethylidene]amino]ethyl]amino]ethyl]pyridine-2-carboximidate;acetate;pentahydrate
CID 139164239

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid (CID 159412526) is 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid is C1COCCN1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)cn1.COC(=O)c1ccc(C(=O)OC(C)(C)C)cn1.O=C(O)c1ccc(C(=O)N2CCOCC2)nc1.
What is the InChIKey of 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid?
The InChIKey is LOTHEGLMBGALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C12H15NO4.C11H12N2O4.C8H7NO4.C4H9NO/c1-15(2,3)21-14(19)11-4-5-12(16-10-11)13(18)17-6-8-20-9-7-17;1-12(2,3)17-10(14)8-5-6-9(13-7-8)11(15)16-4;14-10(13-3-5-17-6-4-13)9-2-1-8(7-12-9)11(15)16;1-13-8(12)6-3-2-5(4-9-6)7(10)11;1-3-6-4-2-5-1/h4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;1-2,7H,3-6H2,(H,15,16);2-4H,1H3,(H,10,11);5H,1-4H2.
What are the key properties of 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid?
5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid has a molecular weight of 1034.09 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 159412526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).