4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid

C24H26N2O5 — CID 59044922

About 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid

4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid (PubChem CID 59044922) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
• PubChem CID: 59044922
• Molecular Formula: C24H26N2O5
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.18
• IUPAC Name: 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@H]1CC[C@H](Oc2cc(C(=O)O)nc3cc(C)ccc23)C1)C(C)=O
• InChI: InChI=1S/C24H26N2O5/c1-4-16-12-24(16,14(3)27)26-22(28)15-6-7-17(10-15)31-21-11-20(23(29)30)25-19-9-13(2)5-8-18(19)21/h4-5,8-9,11,15-17H,1,6-7,10,12H2,2-3H3,(H,26,28)(H,29,30)/t15-,16-,17-,24-/m0/s1
• InChIKey: QALMGXYAZFPXQG-ZDNFIVBRSA-N
• XLogP: 3.44
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid?

The IUPAC name of 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid (CID 59044922) is 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid.

What is the SMILES notation for 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid?

The canonical SMILES for 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@H]1CC[C@H](Oc2cc(C(=O)O)nc3cc(C)ccc23)C1)C(C)=O.

What is the InChIKey of 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid?

The InChIKey is QALMGXYAZFPXQG-ZDNFIVBRSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-16-12-24(16,14(3)27)26-22(28)15-6-7-17(10-15)31-21-11-20(23(29)30)25-19-9-13(2)5-8-18(19)21/h4-5,8-9,11,15-17H,1,6-7,10,12H2,2-3H3,(H,26,28)(H,29,30)/t15-,16-,17-,24-/m0/s1.

What are the key properties of 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid?

4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid is sourced from PubChem (CID 59044922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).