2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C36H38FN5O6 — CID 78426865

About 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 78426865) has the molecular formula C36H38FN5O6 and a molecular weight of 655.73 g/mol. Its IUPAC name is 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
• PubChem CID: 78426865
• Molecular Formula: C36H38FN5O6
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.28
• IUPAC Name: 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)NCCOC(=O)C3CCn4c(C(=O)c5ccccc5)ccc43)cn(C3CC3)c12
• InChI: InChI=1S/C36H38FN5O6/c1-21-19-40(16-13-38-21)31-27(37)18-25-30(34(31)47-2)42(23-8-9-23)20-26(33(25)44)35(45)39-14-17-48-36(46)24-12-15-41-28(24)10-11-29(41)32(43)22-6-4-3-5-7-22/h3-7,10-11,18,20-21,23-24,38H,8-9,12-17,19H2,1-2H3,(H,39,45)
• InChIKey: CNZOQWSFYZYFCN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The IUPAC name of 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 78426865) is 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

What is the SMILES notation for 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The canonical SMILES for 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)NCCOC(=O)C3CCn4c(C(=O)c5ccccc5)ccc43)cn(C3CC3)c12.

What is the InChIKey of 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The InChIKey is CNZOQWSFYZYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O6/c1-21-19-40(16-13-38-21)31-27(37)18-25-30(34(31)47-2)42(23-8-9-23)20-26(33(25)44)35(45)39-14-17-48-36(46)24-12-15-41-28(24)10-11-29(41)32(43)22-6-4-3-5-7-22/h3-7,10-11,18,20-21,23-24,38H,8-9,12-17,19H2,1-2H3,(H,39,45).

What are the key properties of 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 655.73 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]amino]ethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 78426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).