[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C42H55N7O6 — CID 162794733

About [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162794733) has the molecular formula C42H55N7O6 and a molecular weight of 753.94 g/mol. Its IUPAC name is [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162794733
• Molecular Formula: C42H55N7O6
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.42
• IUPAC Name: [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1C=C2C=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC=C(C)CC(N/C(N)=N/C)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C42H55N7O6/c1-5-46-34-23-28-12-7-6-11-27(28)22-32(34)35(15-10-20-50)54-39(53)42-38(52)31-14-9-8-13-30(31)37(51)41(42,55-42)18-16-26(2)21-33(49-40(43)45-4)29-17-19-47-36(24-29)48-25-44-3/h7-9,12-14,16-17,19,23-24,27,32-35,44,46,50H,5-6,10-11,15,18,20-22,25H2,1-4H3,(H,47,48)(H3,43,45,49)
• InChIKey: SEJFJRANISZZCS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 192.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162794733) is [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1C(CCCO)OC(=O)C12OC1(CC=C(C)CC(N/C(N)=N/C)c1ccnc(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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is SEJFJRANISZZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N7O6/c1-5-46-34-23-28-12-7-6-11-27(28)22-32(34)35(15-10-20-50)54-39(53)42-38(52)31-14-9-8-13-30(31)37(51)41(42,55-42)18-16-26(2)21-33(49-40(43)45-4)29-17-19-47-36(24-29)48-25-44-3/h7-9,12-14,16-17,19,23-24,27,32-35,44,46,50H,5-6,10-11,15,18,20-22,25H2,1-4H3,(H,47,48)(H3,43,45,49).

What are the key properties of [1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 753.94 g/mol, XLogP of 4.13, 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-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162794733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).