7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid

C23H28N4O3 — CID 11154060

About 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 11154060) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11154060
• Molecular Formula: C23H28N4O3
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.22
• IUPAC Name: 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC(C(N)C(C)(C)C#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C23H28N4O3/c1-13-18(26-9-8-14(10-26)21(25)23(2,3)12-24)7-6-16-19(13)27(15-4-5-15)11-17(20(16)28)22(29)30/h6-7,11,14-15,21H,4-5,8-10,25H2,1-3H3,(H,29,30)
• InChIKey: YROATXCWEUTIRW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 11154060) is 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC(C(N)C(C)(C)C#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YROATXCWEUTIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13-18(26-9-8-14(10-26)21(25)23(2,3)12-24)7-6-16-19(13)27(15-4-5-15)11-17(20(16)28)22(29)30/h6-7,11,14-15,21H,4-5,8-10,25H2,1-3H3,(H,29,30).

What are the key properties of 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11154060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).