7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one

C66H47N11O3 — CID 155170943

IUPAC7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one
SMILESC=CC1=C(/C=C(\C)c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)CC(c2cccc(-c3nc4[nH]ccc(=O)c4cc3-c3c[nH]c4nc(-c5cccc(-c6nc7[nH]ccc(=O)c7cc6-c6cc7cccnc7[nH]6)c5)ccc34)c2)CN1
InChIInChI=1S/C66H47N11O3/c1-3-53-43(26-36(2)46-31-49-56(78)19-23-68-64(49)75-59(46)37-10-5-4-6-11-37)29-44(34-71-53)38-12-7-14-40(27-38)60-47(32-50-57(79)20-24-69-65(50)76-60)52-35-72-63-45(52)17-18-54(73-63)39-13-8-15-41(28-39)61-48(33-51-58(80)21-25-70-66(51)77-61)55-30-42-16-9-22-67-62(42)74-55/h3-28,30-33,35,44,71H,1,29,34H2,2H3,(H,67,74)(H,72,73)(H,68,75,78)(H,69,76,79)(H,70,77,80)/b36-26+
InChIKeyMTCGPQBCFKJJCM-LZBRRTOVSA-N
MW1042.18 g/mol
LogP12.77
Rot. Bonds10

About 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one

7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 155170943) has the molecular formula C66H47N11O3 and a molecular weight of 1042.18 g/mol. Its IUPAC name is 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one
PubChem CID155170943
Molecular FormulaC66H47N11O3
Molecular Weight1042.18 g/mol
Exact Mass1041.39
IUPAC Name7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one
SMILESC=CC1=C(/C=C(\C)c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)CC(c2cccc(-c3nc4[nH]ccc(=O)c4cc3-c3c[nH]c4nc(-c5cccc(-c6nc7[nH]ccc(=O)c7cc6-c6cc7cccnc7[nH]6)c5)ccc34)c2)CN1
InChIInChI=1S/C66H47N11O3/c1-3-53-43(26-36(2)46-31-49-56(78)19-23-68-64(49)75-59(46)37-10-5-4-6-11-37)29-44(34-71-53)38-12-7-14-40(27-38)60-47(32-50-57(79)20-24-69-65(50)76-60)52-35-72-63-45(52)17-18-54(73-63)39-13-8-15-41(28-39)61-48(33-51-58(80)21-25-70-66(51)77-61)55-30-42-16-9-22-67-62(42)74-55/h3-28,30-33,35,44,71H,1,29,34H2,2H3,(H,67,74)(H,72,73)(H,68,75,78)(H,69,76,79)(H,70,77,80)/b36-26+
InChIKeyMTCGPQBCFKJJCM-LZBRRTOVSA-N
XLogP12.77
TPSA206.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.18
LogP ≤ 512.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one (CID 155170943) is 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one is C=CC1=C(/C=C(\C)c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)CC(c2cccc(-c3nc4[nH]ccc(=O)c4cc3-c3c[nH]c4nc(-c5cccc(-c6nc7[nH]ccc(=O)c7cc6-c6cc7cccnc7[nH]6)c5)ccc34)c2)CN1.
What is the InChIKey of 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is MTCGPQBCFKJJCM-LZBRRTOVSA-N. The full InChI is InChI=1S/C66H47N11O3/c1-3-53-43(26-36(2)46-31-49-56(78)19-23-68-64(49)75-59(46)37-10-5-4-6-11-37)29-44(34-71-53)38-12-7-14-40(27-38)60-47(32-50-57(79)20-24-69-65(50)76-60)52-35-72-63-45(52)17-18-54(73-63)39-13-8-15-41(28-39)61-48(33-51-58(80)21-25-70-66(51)77-61)55-30-42-16-9-22-67-62(42)74-55/h3-28,30-33,35,44,71H,1,29,34H2,2H3,(H,67,74)(H,72,73)(H,68,75,78)(H,69,76,79)(H,70,77,80)/b36-26+.
What are the key properties of 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one?
7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 1042.18 g/mol, XLogP of 12.77, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-[2-[3-[6-ethenyl-5-[(E)-2-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)prop-1-enyl]-1,2,3,4-tetrahydropyridin-3-yl]phenyl]-5-oxo-8H-1,8-naphthyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155170943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).