5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one

C28H46N4O3 — CID 68808201

IUPAC5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCCCCN(C)C(c1cn(CC)c2cc3c(cc2c1=O)OCO3)(N(C)CCCC)N(C)CCCC
InChIInChI=1S/C28H46N4O3/c1-8-12-15-29(5)28(30(6)16-13-9-2,31(7)17-14-10-3)23-20-32(11-4)24-19-26-25(34-21-35-26)18-22(24)27(23)33/h18-20H,8-17,21H2,1-7H3
InChIKeySFXNOVOZTOREMX-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.06
Rot. Bonds14

About 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one

5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one (PubChem CID 68808201) has the molecular formula C28H46N4O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one.

Molecular Properties

Compound Name5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
PubChem CID68808201
Molecular FormulaC28H46N4O3
Molecular Weight486.70 g/mol
Exact Mass486.36
IUPAC Name5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCCCCN(C)C(c1cn(CC)c2cc3c(cc2c1=O)OCO3)(N(C)CCCC)N(C)CCCC
InChIInChI=1S/C28H46N4O3/c1-8-12-15-29(5)28(30(6)16-13-9-2,31(7)17-14-10-3)23-20-32(11-4)24-19-26-25(34-21-35-26)18-22(24)27(23)33/h18-20H,8-17,21H2,1-7H3
InChIKeySFXNOVOZTOREMX-UHFFFAOYSA-N
XLogP5.06
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one?
The IUPAC name of 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one (CID 68808201) is 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one.
What is the SMILES notation for 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one?
The canonical SMILES for 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one is CCCCN(C)C(c1cn(CC)c2cc3c(cc2c1=O)OCO3)(N(C)CCCC)N(C)CCCC.
What is the InChIKey of 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one?
The InChIKey is SFXNOVOZTOREMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O3/c1-8-12-15-29(5)28(30(6)16-13-9-2,31(7)17-14-10-3)23-20-32(11-4)24-19-26-25(34-21-35-26)18-22(24)27(23)33/h18-20H,8-17,21H2,1-7H3.
What are the key properties of 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one?
5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one has a molecular weight of 486.70 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-[tris[butyl(methyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one is sourced from PubChem (CID 68808201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).