8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C23H22N2O5 — CID 21104467

About 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 21104467) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 21104467
• Molecular Formula: C23H22N2O5
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.15
• IUPAC Name: 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
• SMILES: Cc1c(-c2ccc(CC(N)C(=O)O)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
• InChI: InChI=1S/C23H22N2O5/c1-12-16(14-4-2-13(3-5-14)10-19(24)23(29)30)8-9-25-20(12)17(15-6-7-15)11-18(21(25)26)22(27)28/h2-5,8-9,11,15,19H,6-7,10,24H2,1H3,(H,27,28)(H,29,30)
• InChIKey: FHWANSLELIYWCZ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 122.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 21104467) is 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(CC(N)C(=O)O)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.

What is the InChIKey of 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is FHWANSLELIYWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-12-16(14-4-2-13(3-5-14)10-19(24)23(29)30)8-9-25-20(12)17(15-6-7-15)11-18(21(25)26)22(27)28/h2-5,8-9,11,15,19H,6-7,10,24H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 21104467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).