[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C47H64N4O6 — CID 163140964

About [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163140964) has the molecular formula C47H64N4O6 and a molecular weight of 781.05 g/mol. Its IUPAC name is [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163140964
• Molecular Formula: C47H64N4O6
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.48
• IUPAC Name: [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(C3=CCNC(NCNC)=C3)CCCCC1)C(=O)c1cccc(CC(C)C)c1C2=O
• InChI: InChI=1S/C47H64N4O6/c1-6-49-39-23-33-14-9-8-13-32(33)22-35(39)28-56-44(55)47-43(54)41-34(21-30(2)3)15-12-16-38(41)42(53)46(47,57-47)26-36(27-52)31(4)25-45(18-10-7-11-19-45)37-17-20-50-40(24-37)51-29-48-5/h9,12,14-17,23-24,30,32,35,39,48-52H,6-8,10-11,13,18-22,25-29H2,1-5H3/b36-31-/t32-,35-,39+,46-,47-/m0/s1
• InChIKey: JTRFVSUEAATWLC-AXYAYMAMSA-N
• XLogP: 6.38
• TPSA: 141.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163140964) is [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(C3=CCNC(NCNC)=C3)CCCCC1)C(=O)c1cccc(CC(C)C)c1C2=O.

What is the InChIKey of [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is JTRFVSUEAATWLC-AXYAYMAMSA-N. The full InChI is InChI=1S/C47H64N4O6/c1-6-49-39-23-33-14-9-8-13-32(33)22-35(39)28-56-44(55)47-43(54)41-34(21-30(2)3)15-12-16-38(41)42(53)46(47,57-47)26-36(27-52)31(4)25-45(18-10-7-11-19-45)37-17-20-50-40(24-37)51-29-48-5/h9,12,14-17,23-24,30,32,35,39,48-52H,6-8,10-11,13,18-22,25-29H2,1-5H3/b36-31-/t32-,35-,39+,46-,47-/m0/s1.

What are the key properties of [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 781.05 g/mol, XLogP of 6.38, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163140964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).