1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

C59H43Cl2N11O5 — CID 155170984

IUPAC1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)c5nccc(-c6cccc(-c7nc8[nH]c(NC(=O)NC9CCCC9)cc(=O)c8cc7-c7cc(Cl)c8ncccc8c7)c6)c5c4)cc3c2=O)cn1
InChIInChI=1S/C59H43Cl2N11O5/c1-77-50-17-16-38(29-64-50)67-58(75)68-47-30-65-56-44(55(47)74)27-41(51(71-56)31-9-3-2-4-10-31)36-23-42-39(18-20-63-54(42)46(61)25-36)32-11-7-12-33(21-32)52-40(35-22-34-13-8-19-62-53(34)45(60)24-35)26-43-48(73)28-49(69-57(43)72-52)70-59(76)66-37-14-5-6-15-37/h2-4,7-13,16-30,37H,5-6,14-15H2,1H3,(H,65,71,74)(H2,67,68,75)(H3,66,69,70,72,73,76)
InChIKeyQCBHIGPLIIDJET-UHFFFAOYSA-N
MW1056.97 g/mol
LogP13.01
Rot. Bonds10

About 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 155170984) has the molecular formula C59H43Cl2N11O5 and a molecular weight of 1056.97 g/mol. Its IUPAC name is 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID155170984
Molecular FormulaC59H43Cl2N11O5
Molecular Weight1056.97 g/mol
Exact Mass1055.28
IUPAC Name1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)c5nccc(-c6cccc(-c7nc8[nH]c(NC(=O)NC9CCCC9)cc(=O)c8cc7-c7cc(Cl)c8ncccc8c7)c6)c5c4)cc3c2=O)cn1
InChIInChI=1S/C59H43Cl2N11O5/c1-77-50-17-16-38(29-64-50)67-58(75)68-47-30-65-56-44(55(47)74)27-41(51(71-56)31-9-3-2-4-10-31)36-23-42-39(18-20-63-54(42)46(61)25-36)32-11-7-12-33(21-32)52-40(35-22-34-13-8-19-62-53(34)45(60)24-35)26-43-48(73)28-49(69-57(43)72-52)70-59(76)66-37-14-5-6-15-37/h2-4,7-13,16-30,37H,5-6,14-15H2,1H3,(H,65,71,74)(H2,67,68,75)(H3,66,69,70,72,73,76)
InChIKeyQCBHIGPLIIDJET-UHFFFAOYSA-N
XLogP13.01
TPSA221.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.97
LogP ≤ 513.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 155170984) is 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)c5nccc(-c6cccc(-c7nc8[nH]c(NC(=O)NC9CCCC9)cc(=O)c8cc7-c7cc(Cl)c8ncccc8c7)c6)c5c4)cc3c2=O)cn1.
What is the InChIKey of 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is QCBHIGPLIIDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43Cl2N11O5/c1-77-50-17-16-38(29-64-50)67-58(75)68-47-30-65-56-44(55(47)74)27-41(51(71-56)31-9-3-2-4-10-31)36-23-42-39(18-20-63-54(42)46(61)25-36)32-11-7-12-33(21-32)52-40(35-22-34-13-8-19-62-53(34)45(60)24-35)26-43-48(73)28-49(69-57(43)72-52)70-59(76)66-37-14-5-6-15-37/h2-4,7-13,16-30,37H,5-6,14-15H2,1H3,(H,65,71,74)(H2,67,68,75)(H3,66,69,70,72,73,76).
What are the key properties of 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 1056.97 g/mol, XLogP of 13.01, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[8-chloro-4-[3-[3-(8-chloroquinolin-6-yl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 155170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).