[[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

C29H49N5O5+2 — CID 163175477

About [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

[[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (PubChem CID 163175477) has the molecular formula C29H49N5O5+2 and a molecular weight of 547.74 g/mol. Its IUPAC name is [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

Molecular Properties

• Compound Name: [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• PubChem CID: 163175477
• Molecular Formula: C29H49N5O5+2
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.37
• IUPAC Name: [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• SMILES: C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OC)C(=O)C1C(CC(C)C)CCCC1C2=O)C1CC[NH2+]C(N)C1
• InChI: InChI=1S/C29H47N5O5/c1-16(2)13-19-7-6-8-20-23(19)25(36)29(26(37)38-5)28(39-29,24(20)35)11-9-17(3)14-21(34-27(31)32-4)18-10-12-33-22(30)15-18/h9,16,18-23,33H,6-8,10-15,30H2,1-5H3,(H3,31,32,34)/p+2
• InChIKey: LZAQQRGNRCIABU-UHFFFAOYSA-P
• XLogP: -1.13
• TPSA: 167.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The IUPAC name of [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (CID 163175477) is [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

What is the SMILES notation for [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The canonical SMILES for [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OC)C(=O)C1C(CC(C)C)CCCC1C2=O)C1CC[NH2+]C(N)C1.

What is the InChIKey of [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The InChIKey is LZAQQRGNRCIABU-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H47N5O5/c1-16(2)13-19-7-6-8-20-23(19)25(36)29(26(37)38-5)28(39-29,24(20)35)11-9-17(3)14-21(34-27(31)32-4)18-10-12-33-22(30)15-18/h9,16,18-23,33H,6-8,10-15,30H2,1-5H3,(H3,31,32,34)/p+2.

What are the key properties of [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

[[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium has a molecular weight of 547.74 g/mol, XLogP of -1.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is sourced from PubChem (CID 163175477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).