2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide

C29H35N7O3 — CID 89447290

IUPAC2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3ccc(N(CCCN4CCCC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIInChI=1S/C29H35N7O3/c1-30-29(37)20-35-19-21(17-32-35)28-18-31-26-8-7-22(15-27(26)33-28)36(12-6-11-34-9-4-5-10-34)23-13-24(38-2)16-25(14-23)39-3/h7-8,13-19H,4-6,9-12,20H2,1-3H3,(H,30,37)
InChIKeyVZUAVFLTRIZLOD-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.88
Rot. Bonds11

About 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 89447290) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID89447290
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3ccc(N(CCCN4CCCC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIInChI=1S/C29H35N7O3/c1-30-29(37)20-35-19-21(17-32-35)28-18-31-26-8-7-22(15-27(26)33-28)36(12-6-11-34-9-4-5-10-34)23-13-24(38-2)16-25(14-23)39-3/h7-8,13-19H,4-6,9-12,20H2,1-3H3,(H,30,37)
InChIKeyVZUAVFLTRIZLOD-UHFFFAOYSA-N
XLogP3.88
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide (CID 89447290) is 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCN4CCCC4)c4cc(OC)cc(OC)c4)cc3n2)cn1.
What is the InChIKey of 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is VZUAVFLTRIZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-30-29(37)20-35-19-21(17-32-35)28-18-31-26-8-7-22(15-27(26)33-28)36(12-6-11-34-9-4-5-10-34)23-13-24(38-2)16-25(14-23)39-3/h7-8,13-19H,4-6,9-12,20H2,1-3H3,(H,30,37).
What are the key properties of 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 529.65 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3,5-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 89447290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).