(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate

C33H41N5O7 — CID 163148480

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (PubChem CID 163148480) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• PubChem CID: 163148480
• Molecular Formula: C33H41N5O7
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.30
• IUPAC Name: (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• SMILES: CNCCC1(C(=O)OC2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)OC1CCC1=CC(C2=CCNC(N)=C2)NC(N)=C1
• InChI: InChI=1S/C33H41N5O7/c1-17-11-22(39)29-24(42-17)16-23-20(30(29)40)15-26(32(2,3)44-23)43-31(41)33(8-10-36-4)25(45-33)6-5-18-12-21(38-28(35)13-18)19-7-9-37-27(34)14-19/h7,11-14,16,21,25-26,36-38,40H,5-6,8-10,15,34-35H2,1-4H3
• InChIKey: MLMBNPXXOBBLAN-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 186.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (CID 163148480) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is CNCCC1(C(=O)OC2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)OC1CCC1=CC(C2=CCNC(N)=C2)NC(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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The InChIKey is MLMBNPXXOBBLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-17-11-22(39)29-24(42-17)16-23-20(30(29)40)15-26(32(2,3)44-23)43-31(41)33(8-10-36-4)25(45-33)6-5-18-12-21(38-28(35)13-18)19-7-9-37-27(34)14-19/h7,11-14,16,21,25-26,36-38,40H,5-6,8-10,15,34-35H2,1-4H3.

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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 1.99, 9 rotatable bonds, 6 hydrogen bond donors, and 12 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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 163148480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).