7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one

C60H44Cl2N6O4S2 — CID 155170980

IUPAC7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one
SMILESO=c1cc(CS(=O)C2CCCCC2)[nH]c2nc(-c3cccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(CS(=O)c8ccccc8)c[nH]c7nc6-c6ccccc6)cc5c4)c3)c(-c3cc(Cl)c4ncccc4c3)cc12
InChIInChI=1S/C60H44Cl2N6O4S2/c61-51-26-39(23-38-16-11-21-63-56(38)51)47-29-49-53(69)28-44(34-74(72)46-19-8-3-9-20-46)66-60(49)68-55(47)37-15-10-14-36(22-37)42-25-41-24-40(27-52(62)57(41)64-31-42)48-30-50-58(70)43(33-73(71)45-17-6-2-7-18-45)32-65-59(50)67-54(48)35-12-4-1-5-13-35/h1-2,4-7,10-18,21-32,46H,3,8-9,19-20,33-34H2,(H,65,67,70)(H,66,68,69)
InChIKeyUHJDWIDUELXUTO-UHFFFAOYSA-N
MW1048.09 g/mol
LogP13.79
Rot. Bonds11

About 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one

7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one (PubChem CID 155170980) has the molecular formula C60H44Cl2N6O4S2 and a molecular weight of 1048.09 g/mol. Its IUPAC name is 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one
PubChem CID155170980
Molecular FormulaC60H44Cl2N6O4S2
Molecular Weight1048.09 g/mol
Exact Mass1046.22
IUPAC Name7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one
SMILESO=c1cc(CS(=O)C2CCCCC2)[nH]c2nc(-c3cccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(CS(=O)c8ccccc8)c[nH]c7nc6-c6ccccc6)cc5c4)c3)c(-c3cc(Cl)c4ncccc4c3)cc12
InChIInChI=1S/C60H44Cl2N6O4S2/c61-51-26-39(23-38-16-11-21-63-56(38)51)47-29-49-53(69)28-44(34-74(72)46-19-8-3-9-20-46)66-60(49)68-55(47)37-15-10-14-36(22-37)42-25-41-24-40(27-52(62)57(41)64-31-42)48-30-50-58(70)43(33-73(71)45-17-6-2-7-18-45)32-65-59(50)67-54(48)35-12-4-1-5-13-35/h1-2,4-7,10-18,21-32,46H,3,8-9,19-20,33-34H2,(H,65,67,70)(H,66,68,69)
InChIKeyUHJDWIDUELXUTO-UHFFFAOYSA-N
XLogP13.79
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.09
LogP ≤ 513.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one (CID 155170980) is 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one is O=c1cc(CS(=O)C2CCCCC2)[nH]c2nc(-c3cccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(CS(=O)c8ccccc8)c[nH]c7nc6-c6ccccc6)cc5c4)c3)c(-c3cc(Cl)c4ncccc4c3)cc12.
What is the InChIKey of 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one?
The InChIKey is UHJDWIDUELXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44Cl2N6O4S2/c61-51-26-39(23-38-16-11-21-63-56(38)51)47-29-49-53(69)28-44(34-74(72)46-19-8-3-9-20-46)66-60(49)68-55(47)37-15-10-14-36(22-37)42-25-41-24-40(27-52(62)57(41)64-31-42)48-30-50-58(70)43(33-73(71)45-17-6-2-7-18-45)32-65-59(50)67-54(48)35-12-4-1-5-13-35/h1-2,4-7,10-18,21-32,46H,3,8-9,19-20,33-34H2,(H,65,67,70)(H,66,68,69).
What are the key properties of 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one?
7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one has a molecular weight of 1048.09 g/mol, XLogP of 13.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-[6-(benzenesulfinylmethyl)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-8-chloroquinolin-3-yl]phenyl]-6-(8-chloroquinolin-6-yl)-2-(cyclohexylsulfinylmethyl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155170980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).