7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one

C37H51N3O2 — CID 139790074

IUPAC7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C37H51N3O2/c1-7-11-22-39(23-12-8-2)30-17-19-33(28(5)26-30)37(35-32(36(41)42-37)16-15-21-38-35)34-20-18-31(27-29(34)6)40(24-13-9-3)25-14-10-4/h15-21,26-27H,7-14,22-25H2,1-6H3
InChIKeyHZJGLNJJVARWMH-UHFFFAOYSA-N
MW569.83 g/mol
LogP8.97
Rot. Bonds16

About 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one

7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one (PubChem CID 139790074) has the molecular formula C37H51N3O2 and a molecular weight of 569.83 g/mol. Its IUPAC name is 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
PubChem CID139790074
Molecular FormulaC37H51N3O2
Molecular Weight569.83 g/mol
Exact Mass569.40
IUPAC Name7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C37H51N3O2/c1-7-11-22-39(23-12-8-2)30-17-19-33(28(5)26-30)37(35-32(36(41)42-37)16-15-21-38-35)34-20-18-31(27-29(34)6)40(24-13-9-3)25-14-10-4/h15-21,26-27H,7-14,22-25H2,1-6H3
InChIKeyHZJGLNJJVARWMH-UHFFFAOYSA-N
XLogP8.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
CID 139611997
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
7,7-bis[4-(dipropylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 139834048
7,7-bis(2,4-dimethylphenyl)furo[3,4-b]pyridin-5-one
CID 59881547
5-(1-butyl-2-methylindol-3-yl)-5-[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-7-one
CID 139669503
7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
CID 139802330
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283883
7-(1-benzyl-2-methylindol-3-yl)-7-[4-(diethylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 18998069
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-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
CID 139642782
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
7-[4-(dipropylamino)-2-(methylamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 137355616

Frequently Asked Questions

What is the IUPAC name of 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one (CID 139790074) is 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one is CCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cccnc32)c(C)c1.
What is the InChIKey of 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one?
The InChIKey is HZJGLNJJVARWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O2/c1-7-11-22-39(23-12-8-2)30-17-19-33(28(5)26-30)37(35-32(36(41)42-37)16-15-21-38-35)34-20-18-31(27-29(34)6)40(24-13-9-3)25-14-10-4/h15-21,26-27H,7-14,22-25H2,1-6H3.
What are the key properties of 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one?
7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one has a molecular weight of 569.83 g/mol, XLogP of 8.97, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139790074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).