1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C28H18Cl2N4O3 — CID 44588592

IUPAC1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1
InChIInChI=1S/C28H18Cl2N4O3/c1-16(35)17-5-2-6-18(13-17)19-7-3-8-20(14-19)34-15-22(25(36)21-9-4-11-32-27(21)34)28(37)33-26-24(30)23(29)10-12-31-26/h2-15H,1H3,(H,31,33,37)
InChIKeyCPPUHWHUGUNWMP-UHFFFAOYSA-N
MW529.38 g/mol
LogP6.21
Rot. Bonds5

About 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide

1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 44588592) has the molecular formula C28H18Cl2N4O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID44588592
Molecular FormulaC28H18Cl2N4O3
Molecular Weight529.38 g/mol
Exact Mass528.08
IUPAC Name1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1
InChIInChI=1S/C28H18Cl2N4O3/c1-16(35)17-5-2-6-18(13-17)19-7-3-8-20(14-19)34-15-22(25(36)21-9-4-11-32-27(21)34)28(37)33-26-24(30)23(29)10-12-31-26/h2-15H,1H3,(H,31,33,37)
InChIKeyCPPUHWHUGUNWMP-UHFFFAOYSA-N
XLogP6.21
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 44588592) is 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide is CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1.
What is the InChIKey of 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is CPPUHWHUGUNWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N4O3/c1-16(35)17-5-2-6-18(13-17)19-7-3-8-20(14-19)34-15-22(25(36)21-9-4-11-32-27(21)34)28(37)33-26-24(30)23(29)10-12-31-26/h2-15H,1H3,(H,31,33,37).
What are the key properties of 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 529.38 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-acetylphenyl)phenyl]-N-(3,4-dichloro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 44588592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).