[1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C37H61N3O7 — CID 163136891

About [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163136891) has the molecular formula C37H61N3O7 and a molecular weight of 659.91 g/mol. Its IUPAC name is [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163136891
• Molecular Formula: C37H61N3O7
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.45
• IUPAC Name: [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1CCC(CC)CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C37H61N3O7/c1-4-24-14-15-30(39-5-2)29(19-24)31(11-8-18-41)46-35(45)37-34(44)28-10-7-6-9-27(28)33(43)36(37,47-37)21-26(22-42)23(3)12-13-25-16-17-40-32(38)20-25/h24-25,27-32,39-42H,4-22,38H2,1-3H3
• InChIKey: MPDLORBYCNBMAE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 163.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163136891) is [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1CCC(CC)CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is MPDLORBYCNBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O7/c1-4-24-14-15-30(39-5-2)29(19-24)31(11-8-18-41)46-35(45)37-34(44)28-10-7-6-9-27(28)33(43)36(37,47-37)21-26(22-42)23(3)12-13-25-16-17-40-32(38)20-25/h24-25,27-32,39-42H,4-22,38H2,1-3H3.

What are the key properties of [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

[1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 659.91 g/mol, XLogP of 3.70, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163136891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).