[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C48H78N6O6 — CID 163172238

About [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163172238) has the molecular formula C48H78N6O6 and a molecular weight of 835.19 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163172238
• Molecular Formula: C48H78N6O6
• Molecular Weight: 835.19 g/mol
• Exact Mass: 834.60
• IUPAC Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCC(CC(C)(C)CC3CCC(N)NC3)C1C2=O
• InChI: InChI=1S/C48H78N6O6/c1-6-51-39-22-34-11-8-7-10-33(34)21-36(39)28-59-45(58)48-44(57)42-35(24-46(3,4)23-32-16-17-40(49)53-26-32)12-9-13-38(42)43(56)47(48,60-48)25-37(27-55)30(2)14-15-31-18-19-52-41(20-31)54-29-50-5/h8,11,22,31-33,35-36,38-42,50-55H,6-7,9-10,12-21,23-29,49H2,1-5H3
• InChIKey: LZRYMQYVMJMDES-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 179.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.19
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163172238) is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCC(CC(C)(C)CC3CCC(N)NC3)C1C2=O.

What is the InChIKey of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is LZRYMQYVMJMDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N6O6/c1-6-51-39-22-34-11-8-7-10-33(34)21-36(39)28-59-45(58)48-44(57)42-35(24-46(3,4)23-32-16-17-40(49)53-26-32)12-9-13-38(42)43(56)47(48,60-48)25-37(27-55)30(2)14-15-31-18-19-52-41(20-31)54-29-50-5/h8,11,22,31-33,35-36,38-42,50-55H,6-7,9-10,12-21,23-29,49H2,1-5H3.

What are the key properties of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 835.19 g/mol, XLogP of 4.77, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163172238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).