lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide

C87H96LiN5O11 — CID 158899924

IUPAClithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide
SMILESC.C.C=O.CCOC(=O)/C=C/c1ccccc1.CCOC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C28H25N3O.C19H21NO2.C17H17NO2.C11H12O2.C9H10O2.CH2O.2CH4.Li.H2O/c32-28(30-24-13-7-11-22(17-24)23-12-8-16-29-18-23)27-20-31(25-14-5-2-6-15-25)19-26(27)21-9-3-1-4-10-21;1-2-22-19(21)18-14-20(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15;19-17(20)16-12-18(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;1-2;;;;/h1-18,26-27H,19-20H2,(H,30,32);3-12,17-18H,2,13-14H2,1H3;1-10,15-16H,11-12H2,(H,19,20);3-9H,2H2,1H3;1-5H,6-7H2,(H,10,11);1H2;2*1H4;;1H2/q;;;;;;;;+1;/p-1/b;;;9-8+;;;;;;/t26-,27+;17-,18+;15-,16+;;;;;;;/m111......./s1
InChIKeyJFHNMZTUEWSDNB-NMISTSINSA-M
MW1394.69 g/mol
LogP13.95
Rot. Bonds18

About lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide

lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide (PubChem CID 158899924) has the molecular formula C87H96LiN5O11 and a molecular weight of 1394.69 g/mol. Its IUPAC name is lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide.

Molecular Properties

Compound Namelithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide
PubChem CID158899924
Molecular FormulaC87H96LiN5O11
Molecular Weight1394.69 g/mol
Exact Mass1393.73
IUPAC Namelithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide
SMILESC.C.C=O.CCOC(=O)/C=C/c1ccccc1.CCOC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C28H25N3O.C19H21NO2.C17H17NO2.C11H12O2.C9H10O2.CH2O.2CH4.Li.H2O/c32-28(30-24-13-7-11-22(17-24)23-12-8-16-29-18-23)27-20-31(25-14-5-2-6-15-25)19-26(27)21-9-3-1-4-10-21;1-2-22-19(21)18-14-20(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15;19-17(20)16-12-18(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;1-2;;;;/h1-18,26-27H,19-20H2,(H,30,32);3-12,17-18H,2,13-14H2,1H3;1-10,15-16H,11-12H2,(H,19,20);3-9H,2H2,1H3;1-5H,6-7H2,(H,10,11);1H2;2*1H4;;1H2/q;;;;;;;;+1;/p-1/b;;;9-8+;;;;;;/t26-,27+;17-,18+;15-,16+;;;;;;;/m111......./s1
InChIKeyJFHNMZTUEWSDNB-NMISTSINSA-M
XLogP13.95
TPSA225.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.69
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide?
The IUPAC name of lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide (CID 158899924) is lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide.
What is the SMILES notation for lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide?
The canonical SMILES for lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide is C.C.C=O.CCOC(=O)/C=C/c1ccccc1.CCOC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)[C@H]1CN(c2ccccc2)C[C@@H]1c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide?
The InChIKey is JFHNMZTUEWSDNB-NMISTSINSA-M. The full InChI is InChI=1S/C28H25N3O.C19H21NO2.C17H17NO2.C11H12O2.C9H10O2.CH2O.2CH4.Li.H2O/c32-28(30-24-13-7-11-22(17-24)23-12-8-16-29-18-23)27-20-31(25-14-5-2-6-15-25)19-26(27)21-9-3-1-4-10-21;1-2-22-19(21)18-14-20(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15;19-17(20)16-12-18(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;1-2;;;;/h1-18,26-27H,19-20H2,(H,30,32);3-12,17-18H,2,13-14H2,1H3;1-10,15-16H,11-12H2,(H,19,20);3-9H,2H2,1H3;1-5H,6-7H2,(H,10,11);1H2;2*1H4;;1H2/q;;;;;;;;+1;/p-1/b;;;9-8+;;;;;;/t26-,27+;17-,18+;15-,16+;;;;;;;/m111......./s1.
What are the key properties of lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide?
lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide has a molecular weight of 1394.69 g/mol, XLogP of 13.95, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide is sourced from PubChem (CID 158899924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).