1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid

C27H33N5O9 — CID 154244283

About 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid

1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 154244283) has the molecular formula C27H33N5O9 and a molecular weight of 571.59 g/mol. Its IUPAC name is 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid
• PubChem CID: 154244283
• Molecular Formula: C27H33N5O9
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.23
• IUPAC Name: 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)c2nc3ccc(N)cc3c(OC3(C(=O)O)CCC3)c2C(N)=O)CC1
• InChI: InChI=1S/C27H33N5O9/c1-2-40-26(39)32-12-10-31(11-13-32)24(36)16(5-7-19(33)34)21-20(23(29)35)22(41-27(25(37)38)8-3-9-27)17-14-15(28)4-6-18(17)30-21/h4,6,14,16H,2-3,5,7-13,28H2,1H3,(H2,29,35)(H,33,34)(H,37,38)
• InChIKey: ONKCGNYLHKVWHC-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 215.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid (CID 154244283) is 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)c2nc3ccc(N)cc3c(OC3(C(=O)O)CCC3)c2C(N)=O)CC1.

What is the InChIKey of 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid?

The InChIKey is ONKCGNYLHKVWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O9/c1-2-40-26(39)32-12-10-31(11-13-32)24(36)16(5-7-19(33)34)21-20(23(29)35)22(41-27(25(37)38)8-3-9-27)17-14-15(28)4-6-18(17)30-21/h4,6,14,16H,2-3,5,7-13,28H2,1H3,(H2,29,35)(H,33,34)(H,37,38).

What are the key properties of 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid?

1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 571.59 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 154244283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).