1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

C38H46Cl3N5O8 — CID 158338244

IUPAC1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12.CCOC(=O)c1cc(C(C)C2CCOCC2)n2ncccc12.O=C1CCC(=O)N1Cl
InChIInChI=1S/C17H20Cl2N2O3.C17H22N2O3.C4H4ClNO2/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11;1-3-22-17(20)14-11-16(19-15(14)5-4-8-18-19)12(2)13-6-9-21-10-7-13;5-6-3(7)1-2-4(6)8/h8-11H,3-7H2,1-2H3;4-5,8,11-13H,3,6-7,9-10H2,1-2H3;1-2H2
InChIKeyGQVSDMMNIVHUNV-UHFFFAOYSA-N
MW807.17 g/mol
LogP7.68
Rot. Bonds8

About 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 158338244) has the molecular formula C38H46Cl3N5O8 and a molecular weight of 807.17 g/mol. Its IUPAC name is 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Name1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID158338244
Molecular FormulaC38H46Cl3N5O8
Molecular Weight807.17 g/mol
Exact Mass805.24
IUPAC Name1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12.CCOC(=O)c1cc(C(C)C2CCOCC2)n2ncccc12.O=C1CCC(=O)N1Cl
InChIInChI=1S/C17H20Cl2N2O3.C17H22N2O3.C4H4ClNO2/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11;1-3-22-17(20)14-11-16(19-15(14)5-4-8-18-19)12(2)13-6-9-21-10-7-13;5-6-3(7)1-2-4(6)8/h8-11H,3-7H2,1-2H3;4-5,8,11-13H,3,6-7,9-10H2,1-2H3;1-2H2
InChIKeyGQVSDMMNIVHUNV-UHFFFAOYSA-N
XLogP7.68
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.17
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 158338244) is 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12.CCOC(=O)c1cc(C(C)C2CCOCC2)n2ncccc12.O=C1CCC(=O)N1Cl.
What is the InChIKey of 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is GQVSDMMNIVHUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3.C17H22N2O3.C4H4ClNO2/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11;1-3-22-17(20)14-11-16(19-15(14)5-4-8-18-19)12(2)13-6-9-21-10-7-13;5-6-3(7)1-2-4(6)8/h8-11H,3-7H2,1-2H3;4-5,8,11-13H,3,6-7,9-10H2,1-2H3;1-2H2.
What are the key properties of 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 807.17 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropyrrolidine-2,5-dione;ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;ethyl 7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 158338244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).