6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline

C56H33N13 — CID 141049051

IUPAC6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline
SMILESC1=CC2=C(c3c(-c4nccc5ccccc45)c(-c4ccc5ccccc5n4)c4nc(-c5nncc6ccccc56)c(-c5ccc6ncccc6n5)nc4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C56H33N13/c1-4-14-35-32(11-1)24-26-58-49(35)47-45(37-16-10-28-69-27-8-7-19-44(37)69)48(56-59-30-43-55(67-56)61-31-60-43)53-52(46(47)41-21-20-33-12-3-6-17-38(33)63-41)66-54(50-36-15-5-2-13-34(36)29-62-68-50)51(65-53)42-23-22-39-40(64-42)18-9-25-57-39/h1-27,29-31H,28H2,(H,59,60,61,67)
InChIKeyYDTSLJJXGPGJQW-UHFFFAOYSA-N
MW887.97 g/mol
LogP11.28
Rot. Bonds6

About 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline

6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline (PubChem CID 141049051) has the molecular formula C56H33N13 and a molecular weight of 887.97 g/mol. Its IUPAC name is 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline.

Molecular Properties

Compound Name6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline
PubChem CID141049051
Molecular FormulaC56H33N13
Molecular Weight887.97 g/mol
Exact Mass887.30
IUPAC Name6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline
SMILESC1=CC2=C(c3c(-c4nccc5ccccc45)c(-c4ccc5ccccc5n4)c4nc(-c5nncc6ccccc56)c(-c5ccc6ncccc6n5)nc4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C56H33N13/c1-4-14-35-32(11-1)24-26-58-49(35)47-45(37-16-10-28-69-27-8-7-19-44(37)69)48(56-59-30-43-55(67-56)61-31-60-43)53-52(46(47)41-21-20-33-12-3-6-17-38(33)63-41)66-54(50-36-15-5-2-13-34(36)29-62-68-50)51(65-53)42-23-22-39-40(64-42)18-9-25-57-39/h1-27,29-31H,28H2,(H,59,60,61,67)
InChIKeyYDTSLJJXGPGJQW-UHFFFAOYSA-N
XLogP11.28
TPSA160.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.97
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline with MolForge

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Related Compounds

7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
CID 141329829
2-(4H-quinolizin-1-yl)quinoxaline
CID 90690032
7-isoquinolin-1-yl-6-phthalazin-1-yl-4-quinazolin-2-yl-8-quinolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine
CID 141186223
4-naphthalen-1-yl-6-phthalazin-1-yl-2-(7H-purin-2-yl)-1-quinazolin-2-yl-7-quinoxalin-2-yl-2H-pteridine
CID 141039501
1-(5-pyridazin-3-yl-3-quinolin-2-ylpyrazin-2-yl)isoquinoline
CID 54062793
2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
CID 141196526
1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline
CID 141096360
3-[6-(1,5-naphthyridin-2-yl)-2-(7H-purin-2-yl)-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)quinazolin-5-yl]-1,2-oxazole
CID 141069864
2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline
CID 141152611
1-quinazolin-2-ylphthalazine
CID 57181955
cinnoline;4-cinnolin-3-yl-5-isoquinolin-1-yl-6-quinolin-2-yl-1,2,3-benzotriazine;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline
CID 173045101
6-phthalazin-1-yl-4-quinazolin-2-yl-7-quinolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine
CID 141186214

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline?
The IUPAC name of 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline (CID 141049051) is 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline.
What is the SMILES notation for 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline?
The canonical SMILES for 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline is C1=CC2=C(c3c(-c4nccc5ccccc45)c(-c4ccc5ccccc5n4)c4nc(-c5nncc6ccccc56)c(-c5ccc6ncccc6n5)nc4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1.
What is the InChIKey of 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline?
The InChIKey is YDTSLJJXGPGJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N13/c1-4-14-35-32(11-1)24-26-58-49(35)47-45(37-16-10-28-69-27-8-7-19-44(37)69)48(56-59-30-43-55(67-56)61-31-60-43)53-52(46(47)41-21-20-33-12-3-6-17-38(33)63-41)66-54(50-36-15-5-2-13-34(36)29-62-68-50)51(65-53)42-23-22-39-40(64-42)18-9-25-57-39/h1-27,29-31H,28H2,(H,59,60,61,67).
What are the key properties of 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline?
6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline has a molecular weight of 887.97 g/mol, XLogP of 11.28, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline is sourced from PubChem (CID 141049051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).