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

C26H34FN3O5 — CID 10743588

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C26H34FN3O5/c1-6-34-24(32)19-11-18(17-7-8-17)21-15(2)22(20(27)14-30(21)23(19)31)29-10-9-16(13-29)12-28-25(33)35-26(3,4)5/h11,14,16-17H,6-10,12-13H2,1-5H3,(H,28,33)
InChIKeyKAWCIVDPSSFBFR-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.15
Rot. Bonds6

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

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 10743588) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID10743588
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C26H34FN3O5/c1-6-34-24(32)19-11-18(17-7-8-17)21-15(2)22(20(27)14-30(21)23(19)31)29-10-9-16(13-29)12-28-25(33)35-26(3,4)5/h11,14,16-17H,6-10,12-13H2,1-5H3,(H,28,33)
InChIKeyKAWCIVDPSSFBFR-UHFFFAOYSA-N
XLogP4.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 10743588) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is KAWCIVDPSSFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-6-34-24(32)19-11-18(17-7-8-17)21-15(2)22(20(27)14-30(21)23(19)31)29-10-9-16(13-29)12-28-25(33)35-26(3,4)5/h11,14,16-17H,6-10,12-13H2,1-5H3,(H,28,33).
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 10743588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).