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

C38H61N3O6 — CID 163130929

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

[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163130929) has the molecular formula C38H61N3O6 and a molecular weight of 655.92 g/mol. Its IUPAC name is [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163130929
• Molecular Formula: C38H61N3O6
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.46
• IUPAC Name: [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
• InChI: InChI=1S/C38H61N3O6/c1-6-25-13-14-31(40-7-2)28(18-25)22-46-36(45)38-35(44)33-27(17-23(3)4)9-8-10-30(33)34(43)37(38,47-38)20-29(21-42)24(5)11-12-26-15-16-41-32(39)19-26/h13-14,23,25-28,30-33,40-42H,6-12,15-22,39H2,1-5H3
• InChIKey: LMCRCSWUNRYMKE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 143.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163130929) is [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

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

The canonical SMILES for [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.

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

The InChIKey is LMCRCSWUNRYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N3O6/c1-6-25-13-14-31(40-7-2)28(18-25)22-46-36(45)38-35(44)33-27(17-23(3)4)9-8-10-30(33)34(43)37(38,47-38)20-29(21-42)24(5)11-12-26-15-16-41-32(39)19-26/h13-14,23,25-28,30-33,40-42H,6-12,15-22,39H2,1-5H3.

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

[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 655.92 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163130929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).