[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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

C41H64N4O7 — CID 163119253

About [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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

[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 163119253) has the molecular formula C41H64N4O7 and a molecular weight of 724.98 g/mol. Its IUPAC name is [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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: [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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: 163119253
• Molecular Formula: C41H64N4O7
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.48
• IUPAC Name: [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C41H64N4O7/c1-4-43-34-22-29-11-6-5-10-28(29)21-33(34)35(14-9-19-46)51-39(50)41-38(49)32-13-8-7-12-31(32)37(48)40(41,52-41)23-30(24-47)26(2)15-16-27-17-18-44-36(20-27)45-25-42-3/h6,11,22,27-28,31-36,42-47H,4-5,7-10,12-21,23-25H2,1-3H3
• InChIKey: NJPNVACYSRFFRV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 161.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 163119253) is [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 NJPNVACYSRFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O7/c1-4-43-34-22-29-11-6-5-10-28(29)21-33(34)35(14-9-19-46)51-39(50)41-38(49)32-13-8-7-12-31(32)37(48)40(41,52-41)23-30(24-47)26(2)15-16-27-17-18-44-36(20-27)45-25-42-3/h6,11,22,27-28,31-36,42-47H,4-5,7-10,12-21,23-25H2,1-3H3.

What are the key properties of [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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?

[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 724.98 g/mol, XLogP of 3.60, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 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 163119253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).