ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate

C27H31F2N3O5 — CID 123433111

About ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 123433111) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 123433111
• Molecular Formula: C27H31F2N3O5
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.22
• IUPAC Name: ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C2CC2)c2c(C#CCC3CC(NC(=O)OC(C)(C)C)CN3)c(F)c(F)cn2c1=O
• InChI: InChI=1S/C27H31F2N3O5/c1-5-36-25(34)20-12-19(15-9-10-15)23-18(22(29)21(28)14-32(23)24(20)33)8-6-7-16-11-17(13-30-16)31-26(35)37-27(2,3)4/h12,14-17,30H,5,7,9-11,13H2,1-4H3,(H,31,35)
• InChIKey: IHXSCVDVWNAZFA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate (CID 123433111) is ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C#CCC3CC(NC(=O)OC(C)(C)C)CN3)c(F)c(F)cn2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is IHXSCVDVWNAZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-5-36-25(34)20-12-19(15-9-10-15)23-18(22(29)21(28)14-32(23)24(20)33)8-6-7-16-11-17(13-30-16)31-26(35)37-27(2,3)4/h12,14-17,30H,5,7,9-11,13H2,1-4H3,(H,31,35).

What are the key properties of ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate?

ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-7,8-difluoro-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 123433111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).