[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C30H39N3O5 — CID 163182485

About [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163182485) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163182485
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCC[C@H](CNC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCC1=CCNC(N)=C1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C30H39N3O5/c1-4-5-8-22(18-32-3)19-37-28(36)30-27(35)24-10-7-6-9-23(24)26(34)29(30,38-30)15-13-20(2)11-12-21-14-16-33-25(31)17-21/h6-7,9-10,13-14,17,22,32-33H,4-5,8,11-12,15-16,18-19,31H2,1-3H3/b20-13+/t22-,29+,30+/m1/s1
• InChIKey: ZQRFISWTNXZPSU-UUQIQHMGSA-N
• XLogP: 3.59
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163182485) is [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCC[C@H](CNC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCC1=CCNC(N)=C1)C(=O)c1ccccc1C2=O.

What is the InChIKey of [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is ZQRFISWTNXZPSU-UUQIQHMGSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-5-8-22(18-32-3)19-37-28(36)30-27(35)24-10-7-6-9-23(24)26(34)29(30,38-30)15-13-20(2)11-12-21-14-16-33-25(31)17-21/h6-7,9-10,13-14,17,22,32-33H,4-5,8,11-12,15-16,18-19,31H2,1-3H3/b20-13+/t22-,29+,30+/m1/s1.

What are the key properties of [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163182485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).