[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C43H57N7O5 — CID 163138547

About [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163138547) has the molecular formula C43H57N7O5 and a molecular weight of 751.97 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163138547
• Molecular Formula: C43H57N7O5
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.44
• IUPAC Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)C1(C(N/C(N)=N/C)C3=CCNC(NCNC)=C3)CCCC1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C43H57N7O5/c1-5-47-34-23-29-13-7-6-12-28(29)22-31(34)25-54-39(53)43-38(52)33-15-9-8-14-32(33)37(51)42(43,55-43)20-16-27(2)41(18-10-11-19-41)36(50-40(44)46-4)30-17-21-48-35(24-30)49-26-45-3/h7-9,13-17,23-24,28,31,34,36,45,47-49H,5-6,10-12,18-22,25-26H2,1-4H3,(H3,44,46,50)
• InChIKey: IXEVYSMSTTVXNU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 171.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163138547) is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)C1(C(N/C(N)=N/C)C3=CCNC(NCNC)=C3)CCCC1)C(=O)c1ccccc1C2=O.

What is the InChIKey of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is IXEVYSMSTTVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O5/c1-5-47-34-23-29-13-7-6-12-28(29)22-31(34)25-54-39(53)43-38(52)33-15-9-8-14-32(33)37(51)42(43,55-43)20-16-27(2)41(18-10-11-19-41)36(50-40(44)46-4)30-17-21-48-35(24-30)49-26-45-3/h7-9,13-17,23-24,28,31,34,36,45,47-49H,5-6,10-12,18-22,25-26H2,1-4H3,(H3,44,46,50).

What are the key properties of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 751.97 g/mol, XLogP of 3.94, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163138547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).