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

C111H122BCl3LiN17O16 — CID 158576874

IUPAClithium;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
SMILESCN1CCC(CC(=O)c2ccc(-c3cc(NC4CCOCC4)c4cnccc4n3)cc2)CC1.CN1CCC(N)CC1.COC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.COC(=O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1cc(Cl)c2cnccc2n1.NC1CCOCC1.O=C(O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.[Li+].[OH-]
InChIInChI=1S/C27H32N4O2.C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C8H9BO4.C8H4Cl2N2.C6H14N2.C5H11NO.Li.H2O/c1-31-12-7-19(8-13-31)16-27(32)21-4-2-20(3-5-21)25-17-26(29-22-9-14-33-15-10-22)23-18-28-11-6-24(23)30-25;1-26-21(25)15-4-2-14(3-5-15)19-12-20(23-16-7-10-27-11-8-16)17-13-22-9-6-18(17)24-19;24-20(25)14-3-1-13(2-4-14)18-11-19(22-15-6-9-26-10-7-15)16-12-21-8-5-17(16)23-18;1-21-16(20)11-4-2-10(3-5-11)15-8-13(17)12-9-18-7-6-14(12)19-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;1-8-4-2-6(7)3-5-8;6-5-1-3-7-4-2-5;;/h2-6,11,17-19,22H,7-10,12-16H2,1H3,(H,29,30);2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,23,24);1-5,8,11-12,15H,6-7,9-10H2,(H,22,23)(H,24,25);2-9H,1H3;2-5,11-12H,1H3;1-4H;6H,2-5,7H2,1H3;5H,1-4,6H2;;1H2/q;;;;;;;;+1;/p-1
InChIKeyHSTPXNXCKAAABF-UHFFFAOYSA-M
MW2074.41 g/mol
LogP14.88
Rot. Bonds18

About 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

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 (PubChem CID 158576874) has the molecular formula C111H122BCl3LiN17O16 and a molecular weight of 2074.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID158576874
Molecular FormulaC111H122BCl3LiN17O16
Molecular Weight2074.41 g/mol
Exact Mass2071.86
IUPAC Namelithium;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
SMILESCN1CCC(CC(=O)c2ccc(-c3cc(NC4CCOCC4)c4cnccc4n3)cc2)CC1.CN1CCC(N)CC1.COC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.COC(=O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1cc(Cl)c2cnccc2n1.NC1CCOCC1.O=C(O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.[Li+].[OH-]
InChIInChI=1S/C27H32N4O2.C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C8H9BO4.C8H4Cl2N2.C6H14N2.C5H11NO.Li.H2O/c1-31-12-7-19(8-13-31)16-27(32)21-4-2-20(3-5-21)25-17-26(29-22-9-14-33-15-10-22)23-18-28-11-6-24(23)30-25;1-26-21(25)15-4-2-14(3-5-15)19-12-20(23-16-7-10-27-11-8-16)17-13-22-9-6-18(17)24-19;24-20(25)14-3-1-13(2-4-14)18-11-19(22-15-6-9-26-10-7-15)16-12-21-8-5-17(16)23-18;1-21-16(20)11-4-2-10(3-5-11)15-8-13(17)12-9-18-7-6-14(12)19-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;1-8-4-2-6(7)3-5-8;6-5-1-3-7-4-2-5;;/h2-6,11,17-19,22H,7-10,12-16H2,1H3,(H,29,30);2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,23,24);1-5,8,11-12,15H,6-7,9-10H2,(H,22,23)(H,24,25);2-9H,1H3;2-5,11-12H,1H3;1-4H;6H,2-5,7H2,1H3;5H,1-4,6H2;;1H2/q;;;;;;;;+1;/p-1
InChIKeyHSTPXNXCKAAABF-UHFFFAOYSA-M
XLogP14.88
TPSA464.16 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms149
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002074.41
LogP ≤ 514.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCOCC4)c4cnccc4n3)cc2)CC1.CN1CCC(N)CC1.COC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.COC(=O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1cc(Cl)c2cnccc2n1.NC1CCOCC1.O=C(O)c1ccc(-c2cc(NC3CCOCC3)c3cnccc3n2)cc1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is HSTPXNXCKAAABF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N4O2.C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C8H9BO4.C8H4Cl2N2.C6H14N2.C5H11NO.Li.H2O/c1-31-12-7-19(8-13-31)16-27(32)21-4-2-20(3-5-21)25-17-26(29-22-9-14-33-15-10-22)23-18-28-11-6-24(23)30-25;1-26-21(25)15-4-2-14(3-5-15)19-12-20(23-16-7-10-27-11-8-16)17-13-22-9-6-18(17)24-19;24-20(25)14-3-1-13(2-4-14)18-11-19(22-15-6-9-26-10-7-15)16-12-21-8-5-17(16)23-18;1-21-16(20)11-4-2-10(3-5-11)15-8-13(17)12-9-18-7-6-14(12)19-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;1-8-4-2-6(7)3-5-8;6-5-1-3-7-4-2-5;;/h2-6,11,17-19,22H,7-10,12-16H2,1H3,(H,29,30);2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,23,24);1-5,8,11-12,15H,6-7,9-10H2,(H,22,23)(H,24,25);2-9H,1H3;2-5,11-12H,1H3;1-4H;6H,2-5,7H2,1H3;5H,1-4,6H2;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 2074.41 g/mol, XLogP of 14.88, 18 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158576874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).