6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one

C76H50Cl3N9O3S3 — CID 155171010

IUPAC6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESCSc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(SC(C)C)c[nH]c7nc6-c6cccc(-c7cnc8c(Cl)cc(-c9c(-c%10ccccc%10)nc%10[nH]ccc(=O)c%10c9SC9CC9)cc8c7)c6)cc5c4)cc3)nc2[nH]1
InChIInChI=1S/C76H50Cl3N9O3S3/c1-38(2)93-62-37-84-74-56(72(62)91)33-54(46-25-48-27-50(35-82-69(48)58(78)30-46)39-14-16-41(17-15-39)66-53(32-55-61(90)34-63(92-3)85-75(55)87-66)45-24-44-13-8-21-80-68(44)57(77)29-45)67(86-74)43-12-7-11-42(23-43)51-28-49-26-47(31-59(79)70(49)83-36-51)64-71(40-9-5-4-6-10-40)88-76-65(60(89)20-22-81-76)73(64)94-52-18-19-52/h4-17,20-38,52H,18-19H2,1-3H3,(H,81,88,89)(H,84,86,91)(H,85,87,90)
InChIKeyXOTIIYMWZWWUQD-UHFFFAOYSA-N
MW1339.86 g/mol
LogP19.81
Rot. Bonds13

About 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one

6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one (PubChem CID 155171010) has the molecular formula C76H50Cl3N9O3S3 and a molecular weight of 1339.86 g/mol. Its IUPAC name is 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one
PubChem CID155171010
Molecular FormulaC76H50Cl3N9O3S3
Molecular Weight1339.86 g/mol
Exact Mass1337.23
IUPAC Name6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESCSc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(SC(C)C)c[nH]c7nc6-c6cccc(-c7cnc8c(Cl)cc(-c9c(-c%10ccccc%10)nc%10[nH]ccc(=O)c%10c9SC9CC9)cc8c7)c6)cc5c4)cc3)nc2[nH]1
InChIInChI=1S/C76H50Cl3N9O3S3/c1-38(2)93-62-37-84-74-56(72(62)91)33-54(46-25-48-27-50(35-82-69(48)58(78)30-46)39-14-16-41(17-15-39)66-53(32-55-61(90)34-63(92-3)85-75(55)87-66)45-24-44-13-8-21-80-68(44)57(77)29-45)67(86-74)43-12-7-11-42(23-43)51-28-49-26-47(31-59(79)70(49)83-36-51)64-71(40-9-5-4-6-10-40)88-76-65(60(89)20-22-81-76)73(64)94-52-18-19-52/h4-17,20-38,52H,18-19H2,1-3H3,(H,81,88,89)(H,84,86,91)(H,85,87,90)
InChIKeyXOTIIYMWZWWUQD-UHFFFAOYSA-N
XLogP19.81
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.86
LogP ≤ 519.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one (CID 155171010) is 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one is CSc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(-c4cnc5c(Cl)cc(-c6cc7c(=O)c(SC(C)C)c[nH]c7nc6-c6cccc(-c7cnc8c(Cl)cc(-c9c(-c%10ccccc%10)nc%10[nH]ccc(=O)c%10c9SC9CC9)cc8c7)c6)cc5c4)cc3)nc2[nH]1.
What is the InChIKey of 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one?
The InChIKey is XOTIIYMWZWWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50Cl3N9O3S3/c1-38(2)93-62-37-84-74-56(72(62)91)33-54(46-25-48-27-50(35-82-69(48)58(78)30-46)39-14-16-41(17-15-39)66-53(32-55-61(90)34-63(92-3)85-75(55)87-66)45-24-44-13-8-21-80-68(44)57(77)29-45)67(86-74)43-12-7-11-42(23-43)51-28-49-26-47(31-59(79)70(49)83-36-51)64-71(40-9-5-4-6-10-40)88-76-65(60(89)20-22-81-76)73(64)94-52-18-19-52/h4-17,20-38,52H,18-19H2,1-3H3,(H,81,88,89)(H,84,86,91)(H,85,87,90).
What are the key properties of 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one?
6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one has a molecular weight of 1339.86 g/mol, XLogP of 19.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-3-[3-[3-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-7-methylsulfanyl-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-oxo-6-propan-2-ylsulfanyl-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-5-cyclopropylsulfanyl-7-phenyl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155171010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).