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

C42H31ClN4O7 — CID 88911689

IUPAC2-[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
SMILESCOc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(CO)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H31ClN4O7/c1-53-35-17-13-23-7-5-11-33(38(23)47-35)44-19-29-34(49)16-15-27-36(25-8-2-3-9-26(25)42(51)52)28-18-31(43)39(50)30(41(28)54-40(27)29)20-45-32-10-4-6-22-12-14-24(21-48)46-37(22)32/h2-18,44-45,48,50H,19-21H2,1H3,(H,51,52)
InChIKeyJTTDYJUJGDMXGZ-UHFFFAOYSA-N
MW739.18 g/mol
LogP8.44
Rot. Bonds10

About 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

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 (PubChem CID 88911689) has the molecular formula C42H31ClN4O7 and a molecular weight of 739.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88911689
Molecular FormulaC42H31ClN4O7
Molecular Weight739.18 g/mol
Exact Mass738.19
IUPAC Name2-[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
SMILESCOc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(CO)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H31ClN4O7/c1-53-35-17-13-23-7-5-11-33(38(23)47-35)44-19-29-34(49)16-15-27-36(25-8-2-3-9-26(25)42(51)52)28-18-31(43)39(50)30(41(28)54-40(27)29)20-45-32-10-4-6-22-12-14-24(21-48)46-37(22)32/h2-18,44-45,48,50H,19-21H2,1H3,(H,51,52)
InChIKeyJTTDYJUJGDMXGZ-UHFFFAOYSA-N
XLogP8.44
TPSA167.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(CO)nc67)c(O)c(Cl)cc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.
What is the InChIKey of 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?
The InChIKey is JTTDYJUJGDMXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31ClN4O7/c1-53-35-17-13-23-7-5-11-33(38(23)47-35)44-19-29-34(49)16-15-27-36(25-8-2-3-9-26(25)42(51)52)28-18-31(43)39(50)30(41(28)54-40(27)29)20-45-32-10-4-6-22-12-14-24(21-48)46-37(22)32/h2-18,44-45,48,50H,19-21H2,1H3,(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 739.18 g/mol, XLogP of 8.44, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88911689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).