methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate

C28H34FN3O5 — CID 118864573

About methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate

methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate (PubChem CID 118864573) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate
• PubChem CID: 118864573
• Molecular Formula: C28H34FN3O5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate
• SMILES: COC(=O)C#Cc1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12
• InChI: InChI=1S/C28H34FN3O5/c1-16-25-21(18(7-10-24(34)36-6)13-23(33)32(25)20-8-9-20)14-22(29)26(16)31-12-11-19(15-31)17(2)30-27(35)37-28(3,4)5/h13-14,17,19-20H,8-9,11-12,15H2,1-6H3,(H,30,35)/t17-,19+/m0/s1
• InChIKey: ZOLDFYCIIPPAKK-PKOBYXMFSA-N
• XLogP: 4.05
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
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 methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate?

The IUPAC name of methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate (CID 118864573) is methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate.

What is the SMILES notation for methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate?

The canonical SMILES for methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate is COC(=O)C#Cc1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12.

What is the InChIKey of methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate?

The InChIKey is ZOLDFYCIIPPAKK-PKOBYXMFSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-16-25-21(18(7-10-24(34)36-6)13-23(33)32(25)20-8-9-20)14-22(29)26(16)31-12-11-19(15-31)17(2)30-27(35)37-28(3,4)5/h13-14,17,19-20H,8-9,11-12,15H2,1-6H3,(H,30,35)/t17-,19+/m0/s1.

What are the key properties of methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate?

methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate has a molecular weight of 511.59 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate is sourced from PubChem (CID 118864573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).