methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C23H22N2O5 — CID 162794785

About methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162794785) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162794785
• Molecular Formula: C23H22N2O5
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.15
• IUPAC Name: methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C23H22N2O5/c1-14(7-8-15-10-12-25-18(24)13-15)9-11-22-19(26)16-5-3-4-6-17(16)20(27)23(22,30-22)21(28)29-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H2,24,25)/b14-9+/t22-,23-/m0/s1
• InChIKey: STYAUVWSJJMHDS-ZXARYOAHSA-N
• XLogP: 2.69
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162794785) is methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is STYAUVWSJJMHDS-ZXARYOAHSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14(7-8-15-10-12-25-18(24)13-15)9-11-22-19(26)16-5-3-4-6-17(16)20(27)23(22,30-22)21(28)29-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H2,24,25)/b14-9+/t22-,23-/m0/s1.

What are the key properties of methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aS,7aR)-7a-[(E)-5-(2-amino-4-pyridinyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162794785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).