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

C35H47N3O7 — CID 162793979

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

[5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162793979) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162793979
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCC(CNCC)C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H47N3O7/c1-4-6-10-25(21-37-5-2)29(13-9-18-39)44-33(43)35-32(42)28-12-8-7-11-27(28)31(41)34(35,45-35)20-26(22-40)23(3)14-15-24-16-17-38-30(36)19-24/h7-8,11-12,16-17,19,25,29,37,39-40H,4-6,9-10,13-15,18,20-22H2,1-3H3,(H2,36,38)
• InChIKey: KHKSFMDJYKUGMX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 164.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162793979) is [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

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

The canonical SMILES for [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCC(CNCC)C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O.

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

The InChIKey is KHKSFMDJYKUGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-4-6-10-25(21-37-5-2)29(13-9-18-39)44-33(43)35-32(42)28-12-8-7-11-27(28)31(41)34(35,45-35)20-26(22-40)23(3)14-15-24-16-17-38-30(36)19-24/h7-8,11-12,16-17,19,25,29,37,39-40H,4-6,9-10,13-15,18,20-22H2,1-3H3,(H2,36,38).

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

[5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 3.98, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162793979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).