lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide

C128H145BrCl3LiN17O17+ — CID 161095140

IUPAClithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide
SMILESCC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(C)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(O)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(OCCCN)cc12.CC(C)(C)OC(=O)NCCCBr.CCCCOc1cc2c(Nc3ccccc3OCCCC(C)=O)c(C#N)cnc2cc1C.COC(=O)CCCOc1ccccc1[NH3+].Cc1cc2ncc(C#N)c(Cl)c2cc1C.ClCCl.[Li+].[OH-]
InChIInChI=1S/C26H29N3O3.C25H28N4O3.C23H23N3O2.C22H21N3O3.C12H9ClN2.C11H15NO3.C8H16BrNO2.CH2Cl2.Li.H2O/c1-4-5-12-32-25-15-21-23(14-18(25)2)28-17-20(16-27)26(21)29-22-10-6-7-11-24(22)31-13-8-9-19(3)30;1-17-13-22-20(14-24(17)32-12-6-10-26)25(19(15-27)16-28-22)29-21-8-3-4-9-23(21)31-11-5-7-18(2)30;1-15-11-19-21(12-16(15)2)25-14-18(13-24)23(19)26-20-8-4-5-9-22(20)28-10-6-7-17(3)27;1-14-10-19-17(11-20(14)27)22(16(12-23)13-24-19)25-18-7-3-4-8-21(18)28-9-5-6-15(2)26;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12;1-8(2,3)12-7(11)10-6-4-5-9;2-1-3;;/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3,(H,28,29);3-4,8-9,13-14,16H,5-7,10-12,26H2,1-2H3,(H,28,29);4-5,8-9,11-12,14H,6-7,10H2,1-3H3,(H,25,26);3-4,7-8,10-11,13,27H,5-6,9H2,1-2H3,(H,24,25);3-4,6H,1-2H3;2-3,5-6H,4,7-8,12H2,1H3;4-6H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;;+1;
InChIKeyUHRROXVITAFKIJ-UHFFFAOYSA-N
MW2386.87 g/mol
LogP25.36
Rot. Bonds44

About lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide

lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide (PubChem CID 161095140) has the molecular formula C128H145BrCl3LiN17O17+ and a molecular weight of 2386.87 g/mol. Its IUPAC name is lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide.

Molecular Properties

Compound Namelithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide
PubChem CID161095140
Molecular FormulaC128H145BrCl3LiN17O17+
Molecular Weight2386.87 g/mol
Exact Mass2382.94
IUPAC Namelithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide
SMILESCC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(C)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(O)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(OCCCN)cc12.CC(C)(C)OC(=O)NCCCBr.CCCCOc1cc2c(Nc3ccccc3OCCCC(C)=O)c(C#N)cnc2cc1C.COC(=O)CCCOc1ccccc1[NH3+].Cc1cc2ncc(C#N)c(Cl)c2cc1C.ClCCl.[Li+].[OH-]
InChIInChI=1S/C26H29N3O3.C25H28N4O3.C23H23N3O2.C22H21N3O3.C12H9ClN2.C11H15NO3.C8H16BrNO2.CH2Cl2.Li.H2O/c1-4-5-12-32-25-15-21-23(14-18(25)2)28-17-20(16-27)26(21)29-22-10-6-7-11-24(22)31-13-8-9-19(3)30;1-17-13-22-20(14-24(17)32-12-6-10-26)25(19(15-27)16-28-22)29-21-8-3-4-9-23(21)31-11-5-7-18(2)30;1-15-11-19-21(12-16(15)2)25-14-18(13-24)23(19)26-20-8-4-5-9-22(20)28-10-6-7-17(3)27;1-14-10-19-17(11-20(14)27)22(16(12-23)13-24-19)25-18-7-3-4-8-21(18)28-9-5-6-15(2)26;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12;1-8(2,3)12-7(11)10-6-4-5-9;2-1-3;;/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3,(H,28,29);3-4,8-9,13-14,16H,5-7,10-12,26H2,1-2H3,(H,28,29);4-5,8-9,11-12,14H,6-7,10H2,1-3H3,(H,25,26);3-4,7-8,10-11,13,27H,5-6,9H2,1-2H3,(H,24,25);3-4,6H,1-2H3;2-3,5-6H,4,7-8,12H2,1H3;4-6H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;;+1;
InChIKeyUHRROXVITAFKIJ-UHFFFAOYSA-N
XLogP25.36
TPSA532.93 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002386.87
LogP ≤ 525.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate
CID 59164216
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
CID 177021098
3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
CID 21035019
tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 72695181
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096

Frequently Asked Questions

What is the IUPAC name of lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide?
The IUPAC name of lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide (CID 161095140) is lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide.
What is the SMILES notation for lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide?
The canonical SMILES for lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide is CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(C)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(O)cc12.CC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(C)c(OCCCN)cc12.CC(C)(C)OC(=O)NCCCBr.CCCCOc1cc2c(Nc3ccccc3OCCCC(C)=O)c(C#N)cnc2cc1C.COC(=O)CCCOc1ccccc1[NH3+].Cc1cc2ncc(C#N)c(Cl)c2cc1C.ClCCl.[Li+].[OH-].
What is the InChIKey of lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide?
The InChIKey is UHRROXVITAFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C25H28N4O3.C23H23N3O2.C22H21N3O3.C12H9ClN2.C11H15NO3.C8H16BrNO2.CH2Cl2.Li.H2O/c1-4-5-12-32-25-15-21-23(14-18(25)2)28-17-20(16-27)26(21)29-22-10-6-7-11-24(22)31-13-8-9-19(3)30;1-17-13-22-20(14-24(17)32-12-6-10-26)25(19(15-27)16-28-22)29-21-8-3-4-9-23(21)31-11-5-7-18(2)30;1-15-11-19-21(12-16(15)2)25-14-18(13-24)23(19)26-20-8-4-5-9-22(20)28-10-6-7-17(3)27;1-14-10-19-17(11-20(14)27)22(16(12-23)13-24-19)25-18-7-3-4-8-21(18)28-9-5-6-15(2)26;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12;1-8(2,3)12-7(11)10-6-4-5-9;2-1-3;;/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3,(H,28,29);3-4,8-9,13-14,16H,5-7,10-12,26H2,1-2H3,(H,28,29);4-5,8-9,11-12,14H,6-7,10H2,1-3H3,(H,25,26);3-4,7-8,10-11,13,27H,5-6,9H2,1-2H3,(H,24,25);3-4,6H,1-2H3;2-3,5-6H,4,7-8,12H2,1H3;4-6H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;;+1;.
What are the key properties of lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide?
lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide has a molecular weight of 2386.87 g/mol, XLogP of 25.36, 44 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-(3-aminopropoxy)-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-butoxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;tert-butyl N-(3-bromopropyl)carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;dichloromethane;6,7-dimethyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;6-hydroxy-7-methyl-4-[2-(4-oxopentoxy)anilino]quinoline-3-carbonitrile;[2-(4-methoxy-4-oxobutoxy)phenyl]azanium;hydroxide is sourced from PubChem (CID 161095140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).