5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C20H25ClF2N4O3 — CID 70395664

About 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 70395664) has the molecular formula C20H25ClF2N4O3 and a molecular weight of 442.89 g/mol. Its IUPAC name is 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 70395664
• Molecular Formula: C20H25ClF2N4O3
• Molecular Weight: 442.89 g/mol
• Exact Mass: 442.16
• IUPAC Name: 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN.Cl
• InChI: InChI=1S/C20H24F2N4O3.ClH/c1-2-9-6-25(7-10(9)5-23)18-14(21)16(24)13-17(15(18)22)26(11-3-4-11)8-12(19(13)27)20(28)29;/h8-11H,2-7,23-24H2,1H3,(H,28,29);1H/t9-,10-;/m0./s1
• InChIKey: ZAYBVZVWEOSTHD-IYPAPVHQSA-N
• XLogP: 2.74
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.89
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 70395664) is 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN.Cl.

What is the InChIKey of 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is ZAYBVZVWEOSTHD-IYPAPVHQSA-N. The full InChI is InChI=1S/C20H24F2N4O3.ClH/c1-2-9-6-25(7-10(9)5-23)18-14(21)16(24)13-17(15(18)22)26(11-3-4-11)8-12(19(13)27)20(28)29;/h8-11H,2-7,23-24H2,1H3,(H,28,29);1H/t9-,10-;/m0./s1.

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

5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 442.89 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).