ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

C30H41FN4O5 — CID 58593014

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O
InChIInChI=1S/C30H41FN4O5/c1-6-39-28(37)23-15-22(21-7-8-21)25-19(2)26(24(31)18-35(25)27(23)36)34-10-9-20(17-34)16-32-11-13-33(14-12-32)29(38)40-30(3,4)5/h15,18,20-21H,6-14,16-17H2,1-5H3
InChIKeyYWZJGSIULZOKNF-UHFFFAOYSA-N
MW556.68 g/mol
LogP4.18
Rot. Bonds6

About ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58593014) has the molecular formula C30H41FN4O5 and a molecular weight of 556.68 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID58593014
Molecular FormulaC30H41FN4O5
Molecular Weight556.68 g/mol
Exact Mass556.31
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O
InChIInChI=1S/C30H41FN4O5/c1-6-39-28(37)23-15-22(21-7-8-21)25-19(2)26(24(31)18-35(25)27(23)36)34-10-9-20(17-34)16-32-11-13-33(14-12-32)29(38)40-30(3,4)5/h15,18,20-21H,6-14,16-17H2,1-5H3
InChIKeyYWZJGSIULZOKNF-UHFFFAOYSA-N
XLogP4.18
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 58593014) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is YWZJGSIULZOKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O5/c1-6-39-28(37)23-15-22(21-7-8-21)25-19(2)26(24(31)18-35(25)27(23)36)34-10-9-20(17-34)16-32-11-13-33(14-12-32)29(38)40-30(3,4)5/h15,18,20-21H,6-14,16-17H2,1-5H3.
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 556.68 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58593014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).