7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one

C25H26N4O4 — CID 139642804

IUPAC7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cccnc32)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O4/c1-5-28(6-2)19-13-14-21(22(16-19)29(31)32)25(17-9-11-18(12-10-17)27(3)4)23-20(24(30)33-25)8-7-15-26-23/h7-16H,5-6H2,1-4H3
InChIKeyGRNKBLZJYJKGJK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.36
Rot. Bonds7

About 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one

7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one (PubChem CID 139642804) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one
PubChem CID139642804
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cccnc32)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O4/c1-5-28(6-2)19-13-14-21(22(16-19)29(31)32)25(17-9-11-18(12-10-17)27(3)4)23-20(24(30)33-25)8-7-15-26-23/h7-16H,5-6H2,1-4H3
InChIKeyGRNKBLZJYJKGJK-UHFFFAOYSA-N
XLogP4.36
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
CID 139642782
3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
CID 161087382
7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
CID 139802330
7,7-bis[4-(dipropylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 139834048
1-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]furo[3,4-c]pyridin-3-one
CID 139642820
7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 139790074
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one;6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 162227217
7-[4-(diethylamino)-2-ethoxynaphthalen-1-yl]-7-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 20622255
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 68847413
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283915
7-(1-benzyl-2-methylindol-3-yl)-7-[4-(diethylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 18998069

Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one (CID 139642804) is 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one is CCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cccnc32)c([N+](=O)[O-])c1.
What is the InChIKey of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one?
The InChIKey is GRNKBLZJYJKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-28(6-2)19-13-14-21(22(16-19)29(31)32)25(17-9-11-18(12-10-17)27(3)4)23-20(24(30)33-25)8-7-15-26-23/h7-16H,5-6H2,1-4H3.
What are the key properties of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one?
7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one has a molecular weight of 446.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139642804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).