2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C27H31N3O7 — CID 162791927

About 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162791927) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162791927
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CNCNc1cc(CCC(C)=C(CO)CC23OC2(C(=O)OCCO)C(=O)c2ccccc2C3=O)ccn1
• InChI: InChI=1S/C27H31N3O7/c1-17(7-8-18-9-10-29-22(13-18)30-16-28-2)19(15-32)14-26-23(33)20-5-3-4-6-21(20)24(34)27(26,37-26)25(35)36-12-11-31/h3-6,9-10,13,28,31-32H,7-8,11-12,14-16H2,1-2H3,(H,29,30)
• InChIKey: QXRGUIACCSSTAS-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	1.42
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': '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 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162791927) is 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CNCNc1cc(CCC(C)=C(CO)CC23OC2(C(=O)OCCO)C(=O)c2ccccc2C3=O)ccn1.

What is the InChIKey of 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is QXRGUIACCSSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-17(7-8-18-9-10-29-22(13-18)30-16-28-2)19(15-32)14-26-23(33)20-5-3-4-6-21(20)24(34)27(26,37-26)25(35)36-12-11-31/h3-6,9-10,13,28,31-32H,7-8,11-12,14-16H2,1-2H3,(H,29,30).

What are the key properties of 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162791927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).