5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C26H27F2N5O4 — CID 85061215

About 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 85061215) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 85061215
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC1(CN)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1=NOCc1ccccc1
• InChI: InChI=1S/C26H27F2N5O4/c1-26(12-29)13-32(10-17(26)31-37-11-14-5-3-2-4-6-14)23-19(27)21(30)18-22(20(23)28)33(15-7-8-15)9-16(24(18)34)25(35)36/h2-6,9,15H,7-8,10-13,29-30H2,1H3,(H,35,36)
• InChIKey: WFEINCJJWJWJCY-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 136.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 85061215) is 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC1(CN)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1=NOCc1ccccc1.

What is the InChIKey of 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WFEINCJJWJWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-26(12-29)13-32(10-17(26)31-37-11-14-5-3-2-4-6-14)23-19(27)21(30)18-22(20(23)28)33(15-7-8-15)9-16(24(18)34)25(35)36/h2-6,9,15H,7-8,10-13,29-30H2,1H3,(H,35,36).

What are the key properties of 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 85061215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).