sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide

C80H85N6NaO17 — CID 158117946

IUPACsodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide
SMILESCc1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1-n1c(C)ccc1C.Cc1ccc(C(=O)O)cc1-n1c(C)ccc1C.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O.O=C=O.O=C=O.O=C=O.[Na+].[OH-].c1ccc(C2CCCNC2)cc1
InChIInChI=1S/C26H26N2O5.C26H28N2O3.C14H15NO2.C11H15N.3CO2.Na.H2O/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31;1-17-6-9-22(15-24(17)28-18(2)7-8-19(28)3)25(29)27-14-4-5-23(16-27)20-10-12-21(13-11-20)26(30)31;1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3;1-2-5-10(6-3-1)11-7-4-8-12-9-11;3*2-1-3;;/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33);6-13,15,23H,4-5,14,16H2,1-3H3,(H,30,31);4-8H,1-3H3,(H,16,17);1-3,5-6,11-12H,4,7-9H2;;;;;1H2/q;;;;;;;+1;/p-1
InChIKeyFRGDEYQZEHRWLK-UHFFFAOYSA-M
MW1425.57 g/mol
LogP9.96
Rot. Bonds12

About sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide

sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide (PubChem CID 158117946) has the molecular formula C80H85N6NaO17 and a molecular weight of 1425.57 g/mol. Its IUPAC name is sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide.

Molecular Properties

Compound Namesodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide
PubChem CID158117946
Molecular FormulaC80H85N6NaO17
Molecular Weight1425.57 g/mol
Exact Mass1424.59
IUPAC Namesodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide
SMILESCc1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1-n1c(C)ccc1C.Cc1ccc(C(=O)O)cc1-n1c(C)ccc1C.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O.O=C=O.O=C=O.O=C=O.[Na+].[OH-].c1ccc(C2CCCNC2)cc1
InChIInChI=1S/C26H26N2O5.C26H28N2O3.C14H15NO2.C11H15N.3CO2.Na.H2O/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31;1-17-6-9-22(15-24(17)28-18(2)7-8-19(28)3)25(29)27-14-4-5-23(16-27)20-10-12-21(13-11-20)26(30)31;1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3;1-2-5-10(6-3-1)11-7-4-8-12-9-11;3*2-1-3;;/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33);6-13,15,23H,4-5,14,16H2,1-3H3,(H,30,31);4-8H,1-3H3,(H,16,17);1-3,5-6,11-12H,4,7-9H2;;;;;1H2/q;;;;;;;+1;/p-1
InChIKeyFRGDEYQZEHRWLK-UHFFFAOYSA-M
XLogP9.96
TPSA349.06 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.57
LogP ≤ 59.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide with MolForge

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Related Compounds

4-[3-[4-(Carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 78320922
4-[3-(4-Carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154543
4-[[1-[[4-[3-(hydroxymethyl)-4-[[1-[[4-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-N-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 153337807
4-[[1-[[4-[3-(hydroxymethyl)-4-[[1-[[4-[5-(hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-N-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 153337829
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158219823
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 159664637
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);3-(trifluoromethyl)aniline;dihydrochloride
CID 160269953
4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxamide;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 160991927
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
CID 160992420
3-[[1-[[4-(1-Cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
CID 10145740
4-[[1-[[4-[3-(hydroxymethyl)-4-[[2-oxo-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-N-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162613134
3-[1,4']Bipiperidinyl-1'-ylmethyl-4-((S)-1-cyclohexyl-ethylcarbamoyl)-2-phenyl-quinoline-7-carboxylic acid
CID 60028371

Frequently Asked Questions

What is the IUPAC name of sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide?
The IUPAC name of sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide (CID 158117946) is sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide.
What is the SMILES notation for sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide?
The canonical SMILES for sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide is Cc1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cc1-n1c(C)ccc1C.Cc1ccc(C(=O)O)cc1-n1c(C)ccc1C.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O.O=C=O.O=C=O.O=C=O.[Na+].[OH-].c1ccc(C2CCCNC2)cc1.
What is the InChIKey of sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide?
The InChIKey is FRGDEYQZEHRWLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N2O5.C26H28N2O3.C14H15NO2.C11H15N.3CO2.Na.H2O/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31;1-17-6-9-22(15-24(17)28-18(2)7-8-19(28)3)25(29)27-14-4-5-23(16-27)20-10-12-21(13-11-20)26(30)31;1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3;1-2-5-10(6-3-1)11-7-4-8-12-9-11;3*2-1-3;;/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33);6-13,15,23H,4-5,14,16H2,1-3H3,(H,30,31);4-8H,1-3H3,(H,16,17);1-3,5-6,11-12H,4,7-9H2;;;;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide?
sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide has a molecular weight of 1425.57 g/mol, XLogP of 9.96, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tris(carbon dioxide);4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid;4-[1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoyl]piperidin-3-yl]benzoic acid;3-phenylpiperidine;hydroxide is sourced from PubChem (CID 158117946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).