2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C36H49N3O6 — CID 162793606

About 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162793606) has the molecular formula C36H49N3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162793606
• Molecular Formula: C36H49N3O6
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.36
• IUPAC Name: 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCC(CNCC)COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O
• InChI: InChI=1S/C36H49N3O6/c1-6-8-10-26(20-38-7-2)22-44-34(43)36-33(42)31-27(17-23(3)4)11-9-12-29(31)32(41)35(36,45-36)19-28(21-40)24(5)13-14-25-15-16-39-30(37)18-25/h9,11-12,15-16,18,23,26,38,40H,6-8,10,13-14,17,19-22H2,1-5H3,(H2,37,39)
• InChIKey: RWNALMGDSUIKJM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162793606) is 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCC(CNCC)COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O.

What is the InChIKey of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is RWNALMGDSUIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O6/c1-6-8-10-26(20-38-7-2)22-44-34(43)36-33(42)31-27(17-23(3)4)11-9-12-29(31)32(41)35(36,45-36)19-28(21-40)24(5)13-14-25-15-16-39-30(37)18-25/h9,11-12,15-16,18,23,26,38,40H,6-8,10,13-14,17,19-22H2,1-5H3,(H2,37,39).

What are the key properties of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 619.80 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162793606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).