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

C175H124N18O35 — CID 176534364

About 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

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 (PubChem CID 176534364) has the molecular formula C175H124N18O35 and a molecular weight of 3039.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176534364
• Molecular Formula: C175H124N18O35
• Molecular Weight: 3039.01 g/mol
• Exact Mass: 3036.85
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(C)=O)c5ccc(=O)c(CNc6cccc7ccc(C(C)=O)nc67)c-5oc34)c2n1.COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CNc4cccc5ccc(C(=O)O)nc45)c-3oc2c1CNc1cccc2cccnc12.O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4cccnc34)c(O)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C45H34N4O7.C44H33N5O7.C41H29N5O6.C40H28N4O5.5CO2/c1-24(50)28-10-4-5-11-29(28)40-30-16-20-38(52)32(22-46-35-12-6-8-26-14-18-34(25(2)51)48-41(26)35)43(30)56-44-31(40)17-21-39(53)33(44)23-47-36-13-7-9-27-15-19-37(45(54)55-3)49-42(27)36;1-23(50)33-18-13-24-7-5-11-34(39(24)48-33)46-21-30-32(45)17-15-28-38(26-9-3-4-10-27(26)43(52)53)29-16-20-37(51)31(42(29)56-41(28)30)22-47-35-12-6-8-25-14-19-36(44(54)55-2)49-40(25)35;42-30-16-14-26-35(24-9-1-2-10-25(24)40(48)49)27-15-18-34(47)29(21-45-32-12-4-7-23-13-17-33(41(50)51)46-37(23)32)39(27)52-38(26)28(30)20-44-31-11-3-6-22-8-5-19-43-36(22)31;45-33-17-15-27-35(25-11-1-2-12-26(25)40(47)48)28-16-18-34(46)30(22-44-32-14-4-8-24-10-6-20-42-37(24)32)39(28)49-38(27)29(33)21-43-31-13-3-7-23-9-5-19-41-36(23)31;5*2-1-3/h4-21,46-47,53H,22-23H2,1-3H3;3-20,46-47H,21-22,45H2,1-2H3,(H,52,53);1-19,44-45H,20-21,42H2,(H,48,49)(H,50,51);1-20,43-45H,21-22H2,(H,47,48)
• InChIKey: QYKORUNJHBOBOJ-UHFFFAOYSA-N
• XLogP: 30.17
• TPSA: 836.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 49
• Rotatable Bonds: 37
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3039.01
LogP ≤ 5	30.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(C)=O)c5ccc(=O)c(CNc6cccc7ccc(C(C)=O)nc67)c-5oc34)c2n1.COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CNc4cccc5ccc(C(=O)O)nc45)c-3oc2c1CNc1cccc2cccnc12.O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4cccnc34)c(O)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 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?

The InChIKey is QYKORUNJHBOBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O7.C44H33N5O7.C41H29N5O6.C40H28N4O5.5CO2/c1-24(50)28-10-4-5-11-29(28)40-30-16-20-38(52)32(22-46-35-12-6-8-26-14-18-34(25(2)51)48-41(26)35)43(30)56-44-31(40)17-21-39(53)33(44)23-47-36-13-7-9-27-15-19-37(45(54)55-3)49-42(27)36;1-23(50)33-18-13-24-7-5-11-34(39(24)48-33)46-21-30-32(45)17-15-28-38(26-9-3-4-10-27(26)43(52)53)29-16-20-37(51)31(42(29)56-41(28)30)22-47-35-12-6-8-25-14-19-36(44(54)55-2)49-40(25)35;42-30-16-14-26-35(24-9-1-2-10-25(24)40(48)49)27-15-18-34(47)29(21-45-32-12-4-7-23-13-17-33(41(50)51)46-37(23)32)39(27)52-38(26)28(30)20-44-31-11-3-6-22-8-5-19-43-36(22)31;45-33-17-15-27-35(25-11-1-2-12-26(25)40(47)48)28-16-18-34(46)30(22-44-32-14-4-8-24-10-6-20-42-37(24)32)39(28)49-38(27)29(33)21-43-31-13-3-7-23-9-5-19-41-36(23)31;5*2-1-3/h4-21,46-47,53H,22-23H2,1-3H3;3-20,46-47H,21-22,45H2,1-2H3,(H,52,53);1-19,44-45H,20-21,42H2,(H,48,49)(H,50,51);1-20,43-45H,21-22H2,(H,47,48);;;;;.

What are the key properties of 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?

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 has a molecular weight of 3039.01 g/mol, XLogP of 30.17, 37 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176534364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).