benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate

C30H33N3O4 — CID 69311379

IUPACbenzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3
InChIKeyPTSPOHULIACRKU-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.90
Rot. Bonds11

About benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate

benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate (PubChem CID 69311379) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate
PubChem CID69311379
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namebenzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3
InChIKeyPTSPOHULIACRKU-UHFFFAOYSA-N
XLogP5.90
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.90
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 benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate?
The IUPAC name of benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate (CID 69311379) is benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate is CCOC(=O)CCCCc1c(C)nn2c(CC)ccc2c1-c1cncc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate?
The InChIKey is PTSPOHULIACRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-25-15-16-27-29(26(21(3)32-33(25)27)13-9-10-14-28(34)36-5-2)23-17-24(19-31-18-23)30(35)37-20-22-11-7-6-8-12-22/h6-8,11-12,15-19H,4-5,9-10,13-14,20H2,1-3H3.
What are the key properties of benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate?
benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-(5-ethoxy-5-oxopentyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69311379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).