lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide

C78H102FLiN10O23 — CID 159412401

IUPAClithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide
SMILESCCC1CCCCN1.CCC1CCCCN1.CCCc1ccccn1.COC(=O)CC1CCCCN1c1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)NC(=O)CC1CCCCN21.O=C1CC2CCCCN2c2ccc(C(=O)O)cc2N1.O=C=O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C16H20N2O6.C15H18N2O3.C14H16N2O3.C8H6FNO4.C8H11N.2C7H15N.3CO2.Li.H2O/c1-23-15(19)10-12-5-3-4-8-17(12)13-7-6-11(16(20)24-2)9-14(13)18(21)22;1-20-15(19)10-5-6-13-12(8-10)16-14(18)9-11-4-2-3-7-17(11)13;17-13-8-10-3-1-2-6-16(10)12-5-4-9(14(18)19)7-11(12)15-13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-2-5-8-6-3-4-7-9-8;2*1-2-7-5-3-4-6-8-7;3*2-1-3;;/h6-7,9,12H,3-5,8,10H2,1-2H3;5-6,8,11H,2-4,7,9H2,1H3,(H,16,18);4-5,7,10H,1-3,6,8H2,(H,15,17)(H,18,19);2-4H,1H3;3-4,6-7H,2,5H2,1H3;2*7-8H,2-6H2,1H3;;;;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyLOSVASRKKVCPMC-UHFFFAOYSA-M
MW1573.66 g/mol
LogP8.27
Rot. Bonds13

About lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide

lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide (PubChem CID 159412401) has the molecular formula C78H102FLiN10O23 and a molecular weight of 1573.66 g/mol. Its IUPAC name is lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide.

Molecular Properties

Compound Namelithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide
PubChem CID159412401
Molecular FormulaC78H102FLiN10O23
Molecular Weight1573.66 g/mol
Exact Mass1572.73
IUPAC Namelithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide
SMILESCCC1CCCCN1.CCC1CCCCN1.CCCc1ccccn1.COC(=O)CC1CCCCN1c1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)NC(=O)CC1CCCCN21.O=C1CC2CCCCN2c2ccc(C(=O)O)cc2N1.O=C=O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C16H20N2O6.C15H18N2O3.C14H16N2O3.C8H6FNO4.C8H11N.2C7H15N.3CO2.Li.H2O/c1-23-15(19)10-12-5-3-4-8-17(12)13-7-6-11(16(20)24-2)9-14(13)18(21)22;1-20-15(19)10-5-6-13-12(8-10)16-14(18)9-11-4-2-3-7-17(11)13;17-13-8-10-3-1-2-6-16(10)12-5-4-9(14(18)19)7-11(12)15-13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-2-5-8-6-3-4-7-9-8;2*1-2-7-5-3-4-6-8-7;3*2-1-3;;/h6-7,9,12H,3-5,8,10H2,1-2H3;5-6,8,11H,2-4,7,9H2,1H3,(H,16,18);4-5,7,10H,1-3,6,8H2,(H,15,17)(H,18,19);2-4H,1H3;3-4,6-7H,2,5H2,1H3;2*7-8H,2-6H2,1H3;;;;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyLOSVASRKKVCPMC-UHFFFAOYSA-M
XLogP8.27
TPSA466.07 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.66
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

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 lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide with MolForge

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Related Compounds

Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 158069082
Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate
CID 158136565
Bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate
CID 164952425

Frequently Asked Questions

What is the IUPAC name of lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide?
The IUPAC name of lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide (CID 159412401) is lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide.
What is the SMILES notation for lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide?
The canonical SMILES for lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide is CCC1CCCCN1.CCC1CCCCN1.CCCc1ccccn1.COC(=O)CC1CCCCN1c1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)NC(=O)CC1CCCCN21.O=C1CC2CCCCN2c2ccc(C(=O)O)cc2N1.O=C=O.O=C=O.O=C=O.[Li+].[OH-].
What is the InChIKey of lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide?
The InChIKey is LOSVASRKKVCPMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O6.C15H18N2O3.C14H16N2O3.C8H6FNO4.C8H11N.2C7H15N.3CO2.Li.H2O/c1-23-15(19)10-12-5-3-4-8-17(12)13-7-6-11(16(20)24-2)9-14(13)18(21)22;1-20-15(19)10-5-6-13-12(8-10)16-14(18)9-11-4-2-3-7-17(11)13;17-13-8-10-3-1-2-6-16(10)12-5-4-9(14(18)19)7-11(12)15-13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-2-5-8-6-3-4-7-9-8;2*1-2-7-5-3-4-6-8-7;3*2-1-3;;/h6-7,9,12H,3-5,8,10H2,1-2H3;5-6,8,11H,2-4,7,9H2,1H3,(H,16,18);4-5,7,10H,1-3,6,8H2,(H,15,17)(H,18,19);2-4H,1H3;3-4,6-7H,2,5H2,1H3;2*7-8H,2-6H2,1H3;;;;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide?
lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide has a molecular weight of 1573.66 g/mol, XLogP of 8.27, 13 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tris(carbon dioxide);bis(2-ethylpiperidine);methyl 4-fluoro-3-nitrobenzoate;methyl 4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-3-nitrobenzoate;methyl 6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylate;6-oxo-7,7a,8,9,10,11-hexahydro-5H-pyrido[1,2-a][1,5]benzodiazepine-3-carboxylic acid;2-propylpyridine;hydroxide is sourced from PubChem (CID 159412401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).