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

C45H32ClN5O9 — CID 123442984

IUPAC2-[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
SMILESCOC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4cc(Cl)c3=O)c2n1.O=C=O
InChIInChI=1S/C44H32ClN5O7.CO2/c1-22(51)33-17-13-23-7-5-11-34(38(23)49-33)47-20-29-32(46)16-15-27-37(25-9-3-4-10-26(25)43(53)54)28-19-31(45)40(52)30(42(28)57-41(27)29)21-48-35-12-6-8-24-14-18-36(44(55)56-2)50-39(24)35;2-1-3/h3-19,47-48H,20-21,46H2,1-2H3,(H,53,54);
InChIKeyPESGLVVCDJDURB-UHFFFAOYSA-N
MW822.23 g/mol
LogP8.22
Rot. Bonds10

About 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

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 (PubChem CID 123442984) has the molecular formula C45H32ClN5O9 and a molecular weight of 822.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123442984
Molecular FormulaC45H32ClN5O9
Molecular Weight822.23 g/mol
Exact Mass821.19
IUPAC Name2-[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
SMILESCOC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4cc(Cl)c3=O)c2n1.O=C=O
InChIInChI=1S/C44H32ClN5O7.CO2/c1-22(51)33-17-13-23-7-5-11-34(38(23)49-33)47-20-29-32(46)16-15-27-37(25-9-3-4-10-26(25)43(53)54)28-19-31(45)40(52)30(42(28)57-41(27)29)21-48-35-12-6-8-24-14-18-36(44(55)56-2)50-39(24)35;2-1-3/h3-19,47-48H,20-21,46H2,1-2H3,(H,53,54);
InChIKeyPESGLVVCDJDURB-UHFFFAOYSA-N
XLogP8.22
TPSA220.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.23
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911622
8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
CID 24872260
8-[[2-chloro-3-hydroxy-9-(2-methoxycarbonylphenyl)-6-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-4-yl]methylamino]quinoline-2-carboxylic acid
CID 58391996
methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
CID 88911688
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
2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid
CID 58391953
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-[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-[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(C)=O)nc67)c(N)ccc5c(-c5ccccc5C(=O)O)c-4cc(Cl)c3=O)c2n1.O=C=O.
What is the InChIKey of 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?
The InChIKey is PESGLVVCDJDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32ClN5O7.CO2/c1-22(51)33-17-13-23-7-5-11-34(38(23)49-33)47-20-29-32(46)16-15-27-37(25-9-3-4-10-26(25)43(53)54)28-19-31(45)40(52)30(42(28)57-41(27)29)21-48-35-12-6-8-24-14-18-36(44(55)56-2)50-39(24)35;2-1-3/h3-19,47-48H,20-21,46H2,1-2H3,(H,53,54);.
What are the key properties of 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?
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 has a molecular weight of 822.23 g/mol, XLogP of 8.22, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123442984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).