2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine

C24H25N3O4 — CID 11750486

IUPAC2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C24H25N3O4/c1-26(2)10-11-28-15-18-8-9-21(31-18)24-19-12-22-23(30-16-29-22)13-20(19)27(25-24)14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-16H2,1-2H3
InChIKeyVBQDIOYCKKFLGQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.15
Rot. Bonds8

About 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine

2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 11750486) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine
PubChem CID11750486
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C24H25N3O4/c1-26(2)10-11-28-15-18-8-9-21(31-18)24-19-12-22-23(30-16-29-22)13-20(19)27(25-24)14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-16H2,1-2H3
InChIKeyVBQDIOYCKKFLGQ-UHFFFAOYSA-N
XLogP4.15
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine (CID 11750486) is 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1.
What is the InChIKey of 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is VBQDIOYCKKFLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-26(2)10-11-28-15-18-8-9-21(31-18)24-19-12-22-23(30-16-29-22)13-20(19)27(25-24)14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-16H2,1-2H3.
What are the key properties of 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine?
2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 419.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 11750486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).