2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid

C182H132Cl4N16O22 — CID 157439378

IUPAC2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccc(C(=O)O)cc5)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4ccc(Cc5ccccc5)nc34)c-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)c(Cl)cc12
InChIInChI=1S/C54H39ClN4O5.C44H31ClN4O7.2C42H31ClN4O5/c55-44-29-41-48(38-17-7-8-18-39(38)54(62)63)40-25-26-47(60)42(30-56-45-19-9-15-34-21-23-36(58-49(34)45)27-32-11-3-1-4-12-32)52(40)64-53(41)43(51(44)61)31-57-46-20-10-16-35-22-24-37(59-50(35)46)28-33-13-5-2-6-14-33;1-22(50)33-16-13-24-7-5-11-35(39(24)48-33)46-20-30-37(52)18-15-28-38(26-9-3-4-10-27(26)44(54)55)29-19-32(45)41(53)31(43(29)56-42(28)30)21-47-36-12-6-8-25-14-17-34(23(2)51)49-40(25)36;1-22-9-11-25-5-3-7-33(37(25)46-22)44-20-30-35(48)18-17-28-36(24-13-15-27(16-14-24)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-8-4-6-26-12-10-23(2)47-38(26)34;1-22-13-15-24-7-5-11-33(37(24)46-22)44-20-30-35(48)18-17-28-36(26-9-3-4-10-27(26)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-12-6-8-25-16-14-23(2)47-38(25)34/h1-26,29,56-57,61H,27-28,30-31H2,(H,62,63);3-19,46-47,53H,20-21H2,1-2H3,(H,54,55);2*3-19,44-45,49H,20-21H2,1-2H3,(H,50,51)
InChIKeyYZDOEJJNKSPHTB-UHFFFAOYSA-N
MW3036.96 g/mol
LogP40.59
Rot. Bonds38

About 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid

2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 157439378) has the molecular formula C182H132Cl4N16O22 and a molecular weight of 3036.96 g/mol. Its IUPAC name is 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
PubChem CID157439378
Molecular FormulaC182H132Cl4N16O22
Molecular Weight3036.96 g/mol
Exact Mass3032.85
IUPAC Name2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccc(C(=O)O)cc5)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4ccc(Cc5ccccc5)nc34)c-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)c(Cl)cc12
InChIInChI=1S/C54H39ClN4O5.C44H31ClN4O7.2C42H31ClN4O5/c55-44-29-41-48(38-17-7-8-18-39(38)54(62)63)40-25-26-47(60)42(30-56-45-19-9-15-34-21-23-36(58-49(34)45)27-32-11-3-1-4-12-32)52(40)64-53(41)43(51(44)61)31-57-46-20-10-16-35-22-24-37(59-50(35)46)28-33-13-5-2-6-14-33;1-22(50)33-16-13-24-7-5-11-35(39(24)48-33)46-20-30-37(52)18-15-28-38(26-9-3-4-10-27(26)44(54)55)29-19-32(45)41(53)31(43(29)56-42(28)30)21-47-36-12-6-8-25-14-17-34(23(2)51)49-40(25)36;1-22-9-11-25-5-3-7-33(37(25)46-22)44-20-30-35(48)18-17-28-36(24-13-15-27(16-14-24)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-8-4-6-26-12-10-23(2)47-38(26)34;1-22-13-15-24-7-5-11-33(37(24)46-22)44-20-30-35(48)18-17-28-36(26-9-3-4-10-27(26)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-12-6-8-25-16-14-23(2)47-38(25)34/h1-26,29,56-57,61H,27-28,30-31H2,(H,62,63);3-19,46-47,53H,20-21H2,1-2H3,(H,54,55);2*3-19,44-45,49H,20-21H2,1-2H3,(H,50,51)
InChIKeyYZDOEJJNKSPHTB-UHFFFAOYSA-N
XLogP40.59
TPSA584.46 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003036.96
LogP ≤ 540.59
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid with MolForge

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Related Compounds

2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 123342591
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123719579
2-[2-chloro-3-hydroxy-4-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911689
2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123975042
2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911622
2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 58391949
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-6-amino-2-chloro-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123442984
2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;8-[[6-amino-9-(2-carboxyphenyl)-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid;pentakis(carbon dioxide);2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid;methyl 8-[[9-(2-acetylphenyl)-5-[[(2-acetylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
CID 176534364
2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde
CID 88911638
2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 24872605
8-[[9-(5-carboxy-2-methoxycarbonylphenyl)-5-[[(2-formylquinolin-8-yl)amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
CID 89175147
2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871773

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid (CID 157439378) is 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid is CC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccc(C(=O)O)cc5)c-4ccc3=O)c2n1.Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4ccc(Cc5ccccc5)nc34)c-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)c(Cl)cc12.
What is the InChIKey of 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is YZDOEJJNKSPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39ClN4O5.C44H31ClN4O7.2C42H31ClN4O5/c55-44-29-41-48(38-17-7-8-18-39(38)54(62)63)40-25-26-47(60)42(30-56-45-19-9-15-34-21-23-36(58-49(34)45)27-32-11-3-1-4-12-32)52(40)64-53(41)43(51(44)61)31-57-46-20-10-16-35-22-24-37(59-50(35)46)28-33-13-5-2-6-14-33;1-22(50)33-16-13-24-7-5-11-35(39(24)48-33)46-20-30-37(52)18-15-28-38(26-9-3-4-10-27(26)44(54)55)29-19-32(45)41(53)31(43(29)56-42(28)30)21-47-36-12-6-8-25-14-17-34(23(2)51)49-40(25)36;1-22-9-11-25-5-3-7-33(37(25)46-22)44-20-30-35(48)18-17-28-36(24-13-15-27(16-14-24)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-8-4-6-26-12-10-23(2)47-38(26)34;1-22-13-15-24-7-5-11-33(37(24)46-22)44-20-30-35(48)18-17-28-36(26-9-3-4-10-27(26)42(50)51)29-19-32(43)39(49)31(41(29)52-40(28)30)21-45-34-12-6-8-25-16-14-23(2)47-38(25)34/h1-26,29,56-57,61H,27-28,30-31H2,(H,62,63);3-19,46-47,53H,20-21H2,1-2H3,(H,54,55);2*3-19,44-45,49H,20-21H2,1-2H3,(H,50,51).
What are the key properties of 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 3036.96 g/mol, XLogP of 40.59, 38 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[4,5-bis[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;2-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-3-hydroxy-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 157439378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).