ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

C28H26FN3O6 — CID 76825854

IUPACethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON4C(=O)c5ccccc5C4=O)C3)c(F)cn2c1=O
InChIInChI=1S/C28H26FN3O6/c1-3-37-28(36)21-12-20(16-8-9-16)23-15(2)24(22(29)14-31(23)25(21)33)30-11-10-17(13-30)38-32-26(34)18-6-4-5-7-19(18)27(32)35/h4-7,12,14,16-17H,3,8-11,13H2,1-2H3
InChIKeySGGLJJNDBPDZMK-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.61
Rot. Bonds6

About ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 76825854) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID76825854
Molecular FormulaC28H26FN3O6
Molecular Weight519.53 g/mol
Exact Mass519.18
IUPAC Nameethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON4C(=O)c5ccccc5C4=O)C3)c(F)cn2c1=O
InChIInChI=1S/C28H26FN3O6/c1-3-37-28(36)21-12-20(16-8-9-16)23-15(2)24(22(29)14-31(23)25(21)33)30-11-10-17(13-30)38-32-26(34)18-6-4-5-7-19(18)27(32)35/h4-7,12,14,16-17H,3,8-11,13H2,1-2H3
InChIKeySGGLJJNDBPDZMK-UHFFFAOYSA-N
XLogP3.61
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 76825854) is ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON4C(=O)c5ccccc5C4=O)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is SGGLJJNDBPDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-3-37-28(36)21-12-20(16-8-9-16)23-15(2)24(22(29)14-31(23)25(21)33)30-11-10-17(13-30)38-32-26(34)18-6-4-5-7-19(18)27(32)35/h4-7,12,14,16-17H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 519.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 76825854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).