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

C39H55N3O2 — CID 139611997

IUPAC7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cc(CC)cnc32)c(C)c1
InChIInChI=1S/C39H55N3O2/c1-8-13-21-41(22-14-9-2)32-17-19-35(29(6)25-32)39(37-34(38(43)44-39)27-31(12-5)28-40-37)36-20-18-33(26-30(36)7)42(23-15-10-3)24-16-11-4/h17-20,25-28H,8-16,21-24H2,1-7H3
InChIKeyPPTHACRQLOMMQD-UHFFFAOYSA-N
MW597.89 g/mol
LogP9.54
Rot. Bonds17

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

7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one (PubChem CID 139611997) has the molecular formula C39H55N3O2 and a molecular weight of 597.89 g/mol. Its IUPAC name is 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
PubChem CID139611997
Molecular FormulaC39H55N3O2
Molecular Weight597.89 g/mol
Exact Mass597.43
IUPAC Name7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cc(CC)cnc32)c(C)c1
InChIInChI=1S/C39H55N3O2/c1-8-13-21-41(22-14-9-2)32-17-19-35(29(6)25-32)39(37-34(38(43)44-39)27-31(12-5)28-40-37)36-20-18-33(26-30(36)7)42(23-15-10-3)24-16-11-4/h17-20,25-28H,8-16,21-24H2,1-7H3
InChIKeyPPTHACRQLOMMQD-UHFFFAOYSA-N
XLogP9.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 59.54
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]furo[3,4-b]pyridin-5-one
CID 139790074
7,7-bis[4-(diethylamino)-2-methoxyphenyl]-3-ethylfuro[3,4-b]pyridin-5-one
CID 139612004
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
5-(1-butyl-2-methylindol-3-yl)-5-[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-7-one
CID 139669503
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
5-[4-(dipropylamino)-2-methylphenyl]-5-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyrazin-7-one
CID 18916362
2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
CID 56635990
3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one
CID 20534311
7,7-bis(2,4-dimethylphenyl)furo[3,4-b]pyridin-5-one
CID 59881547
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074

Frequently Asked Questions

What is the IUPAC name of 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one (CID 139611997) is 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one is CCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3C)OC(=O)c3cc(CC)cnc32)c(C)c1.
What is the InChIKey of 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one?
The InChIKey is PPTHACRQLOMMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O2/c1-8-13-21-41(22-14-9-2)32-17-19-35(29(6)25-32)39(37-34(38(43)44-39)27-31(12-5)28-40-37)36-20-18-33(26-30(36)7)42(23-15-10-3)24-16-11-4/h17-20,25-28H,8-16,21-24H2,1-7H3.
What are the key properties of 7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one?
7,7-bis[4-(dibutylamino)-2-methylphenyl]-3-ethylfuro[3,4-b]pyridin-5-one has a molecular weight of 597.89 g/mol, XLogP of 9.54, 17 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]-3-ethylfuro[3,4-b]pyridin-5-one is sourced from PubChem (CID 139611997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).