methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C24H23N3O6 — CID 169198527

About methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198527) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
• PubChem CID: 169198527
• Molecular Formula: C24H23N3O6
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
• SMILES: COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3cc4ccccc4nc3c1)OCCO2
• InChI: InChI=1S/C24H23N3O6/c1-31-23(30)20-12-24(32-8-9-33-24)14-27(20)21(28)13-25-22(29)17-7-6-16-10-15-4-2-3-5-18(15)26-19(16)11-17/h2-7,10-11,20H,8-9,12-14H2,1H3,(H,25,29)/t20-/m0/s1
• InChIKey: OUXYTFBGVXNHAC-FQEVSTJZSA-N
• XLogP: 1.63
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?

The IUPAC name of methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198527) is methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

What is the SMILES notation for methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?

The canonical SMILES for methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3cc4ccccc4nc3c1)OCCO2.

What is the InChIKey of methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?

The InChIKey is OUXYTFBGVXNHAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-31-23(30)20-12-24(32-8-9-33-24)14-27(20)21(28)13-25-22(29)17-7-6-16-10-15-4-2-3-5-18(15)26-19(16)11-17/h2-7,10-11,20H,8-9,12-14H2,1H3,(H,25,29)/t20-/m0/s1.

What are the key properties of methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?

methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).