(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate

C28H33N3O7 — CID 162795696

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (PubChem CID 162795696) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• PubChem CID: 162795696
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• SMILES: CNCCC1(C(=O)OC2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)OC1CCc1ccnc(N)c1
• InChI: InChI=1S/C28H33N3O7/c1-15-11-18(32)24-20(35-15)14-19-17(25(24)33)13-22(27(2,3)37-19)36-26(34)28(8-10-30-4)21(38-28)6-5-16-7-9-31-23(29)12-16/h7,9,11-12,14,21-22,30,33H,5-6,8,10,13H2,1-4H3,(H2,29,31)
• InChIKey: TVBMXOXHBAWGEE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 149.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (CID 162795696) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate.

What is the SMILES notation for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The canonical SMILES for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is CNCCC1(C(=O)OC2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)OC1CCc1ccnc(N)c1.

What is the InChIKey of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The InChIKey is TVBMXOXHBAWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-15-11-18(32)24-20(35-15)14-19-17(25(24)33)13-22(27(2,3)37-19)36-26(34)28(8-10-30-4)21(38-28)6-5-16-7-9-31-23(29)12-16/h7,9,11-12,14,21-22,30,33H,5-6,8,10,13H2,1-4H3,(H2,29,31).

What are the key properties of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 162795696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).