ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

C25H29N3O5 — CID 90461727

IUPACethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(O)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12
InChIInChI=1S/C25H29N3O5/c1-3-32-23(29)20-16-22(28-21(20)10-7-13-26-28)25(2,31)19-11-14-27(15-12-19)24(30)33-17-18-8-5-4-6-9-18/h4-10,13,16,19,31H,3,11-12,14-15,17H2,1-2H3
InChIKeyONAQZQLQDOIWNU-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.77
Rot. Bonds6

About ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 90461727) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID90461727
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(O)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12
InChIInChI=1S/C25H29N3O5/c1-3-32-23(29)20-16-22(28-21(20)10-7-13-26-28)25(2,31)19-11-14-27(15-12-19)24(30)33-17-18-8-5-4-6-9-18/h4-10,13,16,19,31H,3,11-12,14-15,17H2,1-2H3
InChIKeyONAQZQLQDOIWNU-UHFFFAOYSA-N
XLogP3.77
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 90461727) is ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1cc(C(C)(O)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12.
What is the InChIKey of ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is ONAQZQLQDOIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-32-23(29)20-16-22(28-21(20)10-7-13-26-28)25(2,31)19-11-14-27(15-12-19)24(30)33-17-18-8-5-4-6-9-18/h4-10,13,16,19,31H,3,11-12,14-15,17H2,1-2H3.
What are the key properties of ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 90461727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).