5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C22H28ClF2N5O4 — CID 67837672

About 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67837672) has the molecular formula C22H28ClF2N5O4 and a molecular weight of 499.95 g/mol. Its IUPAC name is 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 67837672
• Molecular Formula: C22H28ClF2N5O4
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.18
• IUPAC Name: 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CC(N)C(=O)NCC1(C)CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl
• InChI: InChI=1S/C22H27F2N5O4.ClH/c1-10(25)20(31)27-8-22(2)5-6-28(9-22)18-14(23)16(26)13-17(15(18)24)29(11-3-4-11)7-12(19(13)30)21(32)33;/h7,10-11H,3-6,8-9,25-26H2,1-2H3,(H,27,31)(H,32,33);1H
• InChIKey: XCWNXCGVEMMOHF-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 143.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 67837672) is 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CC(N)C(=O)NCC1(C)CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.

What is the InChIKey of 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is XCWNXCGVEMMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4.ClH/c1-10(25)20(31)27-8-22(2)5-6-28(9-22)18-14(23)16(26)13-17(15(18)24)29(11-3-4-11)7-12(19(13)30)21(32)33;/h7,10-11H,3-6,8-9,25-26H2,1-2H3,(H,27,31)(H,32,33);1H.

What are the key properties of 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 499.95 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67837672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).