lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide

C59H71LiN4O9 — CID 159263242

IUPAClithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
SMILESC.C.CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C29H32N2O4.C28H30N2O4.2CH4.Li.H2O/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;;;;/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34);2*1H4;;1H2/q;;;;+1;/p-1/t21-,25-,27+;20-,24-,26+;;;;/m00..../s1
InChIKeyKWTUNIBXXDYAAL-ZUEDBYSWSA-M
MW987.18 g/mol
LogP7.68
Rot. Bonds16

About lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide

lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (PubChem CID 159263242) has the molecular formula C59H71LiN4O9 and a molecular weight of 987.18 g/mol. Its IUPAC name is lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
PubChem CID159263242
Molecular FormulaC59H71LiN4O9
Molecular Weight987.18 g/mol
Exact Mass986.54
IUPAC Namelithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
SMILESC.C.CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C29H32N2O4.C28H30N2O4.2CH4.Li.H2O/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;;;;/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34);2*1H4;;1H2/q;;;;+1;/p-1/t21-,25-,27+;20-,24-,26+;;;;/m00..../s1
InChIKeyKWTUNIBXXDYAAL-ZUEDBYSWSA-M
XLogP7.68
TPSA200.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide with MolForge

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Related Compounds

5-(4-((S)-1-((R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl)ethyl)phenyl)-N,N-dimethylnicotinamide
CID 58109634
methyl 5-(4-((S)-1-((R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinate
CID 59532372
methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate
CID 66856725
5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
CID 66857863
Methyl 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate
CID 72318314
5-[4-[1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
CID 90346597
5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
CID 91494757
[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 118137664
5-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
CID 123761008
5-[4-[1-[6-(4-Fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
CID 123785154
Diaquabis(N,N'-diethylnicotinamide-kappaN^1^)bis(4-ethylbenzoato-kappaO)copper(II)
CID 139081299
Diaquabis(N,N-diethylnicotinamide-kappaN^1^)bis(4-ethylbenzoato-kappaO)cobalt(II)
CID 168310017

Frequently Asked Questions

What is the IUPAC name of lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?
The IUPAC name of lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (CID 159263242) is lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is C.C.CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.[Li+].[OH-].
What is the InChIKey of lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?
The InChIKey is KWTUNIBXXDYAAL-ZUEDBYSWSA-M. The full InChI is InChI=1S/C29H32N2O4.C28H30N2O4.2CH4.Li.H2O/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;;;;/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34);2*1H4;;1H2/q;;;;+1;/p-1/t21-,25-,27+;20-,24-,26+;;;;/m00..../s1.
What are the key properties of lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?
lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide has a molecular weight of 987.18 g/mol, XLogP of 7.68, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methane;methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 159263242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).