lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate

C77H97BClLiN12O10 — CID 160674357

IUPAClithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.O.O=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.[Li+].[OH-]
InChIInChI=1S/C24H28N4O2.C23H26N4O2.C16H21ClN4.C14H19BO4.Li.2H2O/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28;28-23(29)18-7-5-17(6-8-18)21-15-22(19-16-24-11-9-20(19)26-21)25-10-4-14-27-12-2-1-3-13-27;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;;;/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27);5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29);5,7,11-12H,1-4,6,8-10H2,(H,19,20);6-9H,1-5H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyXIIBIQDWEBEXDH-UHFFFAOYSA-M
MW1403.90 g/mol
LogP10.00
Rot. Bonds21

About lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate

lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate (PubChem CID 160674357) has the molecular formula C77H97BClLiN12O10 and a molecular weight of 1403.90 g/mol. Its IUPAC name is lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate
PubChem CID160674357
Molecular FormulaC77H97BClLiN12O10
Molecular Weight1403.90 g/mol
Exact Mass1402.74
IUPAC Namelithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.O.O=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.[Li+].[OH-]
InChIInChI=1S/C24H28N4O2.C23H26N4O2.C16H21ClN4.C14H19BO4.Li.2H2O/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28;28-23(29)18-7-5-17(6-8-18)21-15-22(19-16-24-11-9-20(19)26-21)25-10-4-14-27-12-2-1-3-13-27;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;;;/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27);5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29);5,7,11-12H,1-4,6,8-10H2,(H,19,20);6-9H,1-5H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyXIIBIQDWEBEXDH-UHFFFAOYSA-M
XLogP10.00
TPSA293.01 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.90
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate with MolForge

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Related Compounds

7-(Azidomethyl)quinoline;4-chloro-7-(trifluoromethyl)quinoline;methyl quinoline-7-carboxylate;quinolin-7-ylmethanamine;quinolin-7-ylmethanol;7-(trifluoromethyl)quinoline
CID 161538759
1-[5-(4-Chloro-1,6-naphthyridin-2-yl)-2-pyridinyl]-2-(1-methylpiperidin-4-yl)ethanone;methyl 5-(4-chloro-1,6-naphthyridin-2-yl)pyridine-2-carboxylate;2-(1-methylpiperidin-4-yl)-1-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-2-pyridinyl]ethanone;3-piperidin-1-ylpropan-1-amine;trimethylalumane
CID 157103186
1-Methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
CID 157324996
N,N-diethyl-4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;pentane
CID 158140992
4-[8-Methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine
CID 158239818
Lithium;2,4-dichloro-1,6-naphthyridine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoate;1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;oxan-4-amine;4-[4-(oxan-4-ylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide
CID 158576874
Lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
CID 158789658
4-Chloro-2-methylpyridine;deuterio(fluoro)methane;3-[4-(2-fluoro-4-pyridinyl)phenyl]-1-(4-pyrazin-2-ylphenyl)propan-1-one;methane;[4-(2-methyl-4-pyridinyl)phenyl]methanamine;4-pyrazin-2-ylbenzoic acid;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 159578406
2,4-Dichloro-1,6-naphthyridine;methyl 5-(4-chloro-1,6-naphthyridin-2-yl)pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-piperidin-1-yl-1-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-2-pyridinyl]pentan-1-one;3-piperidin-1-ylpropan-1-amine
CID 159587082
CID 160078960
CID 160078960
N-benzhydryl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine;4-[(4-carboxyphenyl)-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]methyl]benzoic acid;2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N,N-bis(pyridin-4-ylmethyl)ethanamine;[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-[4-(hydroxymethyl)phenyl]methyl]phenyl]methanol
CID 160234832
4-[(4-carboxyphenyl)-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propylamino]methyl]benzoic acid;1-(7-chloroquinolin-4-yl)-N,N-diphenylpiperidin-4-amine;3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(dipyridin-4-ylmethyl)propan-1-amine;N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-N-pyridin-4-ylpyridin-4-amine;N,N-dibenzyl-1-(7-chloroquinolin-4-yl)piperidin-4-amine
CID 160450446

Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate?
The IUPAC name of lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate (CID 160674357) is lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate?
The canonical SMILES for lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate is COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.O.O=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate?
The InChIKey is XIIBIQDWEBEXDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N4O2.C23H26N4O2.C16H21ClN4.C14H19BO4.Li.2H2O/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28;28-23(29)18-7-5-17(6-8-18)21-15-22(19-16-24-11-9-20(19)26-21)25-10-4-14-27-12-2-1-3-13-27;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;;;/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27);5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29);5,7,11-12H,1-4,6,8-10H2,(H,19,20);6-9H,1-5H3;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate?
lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate has a molecular weight of 1403.90 g/mol, XLogP of 10.00, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate is sourced from PubChem (CID 160674357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).