1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate

C46H38Cl2N4O8 — CID 130218402

IUPAC1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate
SMILESCCN(C(=O)c1c(OC(=O)c2ccc(C(=O)Oc3c(C(=O)N(CC)c4ccccc4)c(=O)n(C)c4cccc(Cl)c34)cc2)c2c(n(C)c1=O)=CCCC=2Cl)c1ccccc1
InChIInChI=1S/C46H38Cl2N4O8/c1-5-51(29-15-9-7-10-16-29)43(55)37-39(35-31(47)19-13-21-33(35)49(3)41(37)53)59-45(57)27-23-25-28(26-24-27)46(58)60-40-36-32(48)20-14-22-34(36)50(4)42(54)38(40)44(56)52(6-2)30-17-11-8-12-18-30/h7-13,15-19,21-26H,5-6,14,20H2,1-4H3
InChIKeyUXPOPFBYABDIOO-UHFFFAOYSA-N
MW845.74 g/mol
LogP6.58
Rot. Bonds10

About 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate

1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate (PubChem CID 130218402) has the molecular formula C46H38Cl2N4O8 and a molecular weight of 845.74 g/mol. Its IUPAC name is 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate
PubChem CID130218402
Molecular FormulaC46H38Cl2N4O8
Molecular Weight845.74 g/mol
Exact Mass844.21
IUPAC Name1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate
SMILESCCN(C(=O)c1c(OC(=O)c2ccc(C(=O)Oc3c(C(=O)N(CC)c4ccccc4)c(=O)n(C)c4cccc(Cl)c34)cc2)c2c(n(C)c1=O)=CCCC=2Cl)c1ccccc1
InChIInChI=1S/C46H38Cl2N4O8/c1-5-51(29-15-9-7-10-16-29)43(55)37-39(35-31(47)19-13-21-33(35)49(3)41(37)53)59-45(57)27-23-25-28(26-24-27)46(58)60-40-36-32(48)20-14-22-34(36)50(4)42(54)38(40)44(56)52(6-2)30-17-11-8-12-18-30/h7-13,15-19,21-26H,5-6,14,20H2,1-4H3
InChIKeyUXPOPFBYABDIOO-UHFFFAOYSA-N
XLogP6.58
TPSA137.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.74
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate (CID 130218402) is 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate is CCN(C(=O)c1c(OC(=O)c2ccc(C(=O)Oc3c(C(=O)N(CC)c4ccccc4)c(=O)n(C)c4cccc(Cl)c34)cc2)c2c(n(C)c1=O)=CCCC=2Cl)c1ccccc1.
What is the InChIKey of 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate?
The InChIKey is UXPOPFBYABDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38Cl2N4O8/c1-5-51(29-15-9-7-10-16-29)43(55)37-39(35-31(47)19-13-21-33(35)49(3)41(37)53)59-45(57)27-23-25-28(26-24-27)46(58)60-40-36-32(48)20-14-22-34(36)50(4)42(54)38(40)44(56)52(6-2)30-17-11-8-12-18-30/h7-13,15-19,21-26H,5-6,14,20H2,1-4H3.
What are the key properties of 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate?
1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate has a molecular weight of 845.74 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 130218402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).