[2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate

C28H35N3O7 — CID 163165674

About [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate

[2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate (PubChem CID 163165674) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate
• PubChem CID: 163165674
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate
• SMILES: CC=C(CCNC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(N)C=C1
• InChI: InChI=1S/C28H35N3O7/c1-4-17(8-10-30-3)27(35)37-23-12-19-21(13-22-25(26(19)34)20(33)11-18(15-32)36-22)38-28(23,2)9-7-16-5-6-24(29)31-14-16/h4-6,11,13-14,23-24,30-32,34H,7-10,12,15,29H2,1-3H3
• InChIKey: SPYKZYFSZHIHIZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 156.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The IUPAC name of [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate (CID 163165674) is [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate.

What is the SMILES notation for [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The canonical SMILES for [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate is CC=C(CCNC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)CCC1=CNC(N)C=C1.

What is the InChIKey of [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The InChIKey is SPYKZYFSZHIHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-4-17(8-10-30-3)27(35)37-23-12-19-21(13-22-25(26(19)34)20(33)11-18(15-32)36-22)38-28(23,2)9-7-16-5-6-24(29)31-14-16/h4-6,11,13-14,23-24,30-32,34H,7-10,12,15,29H2,1-3H3.

What are the key properties of [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

[2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate has a molecular weight of 525.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-[2-(methylamino)ethyl]but-2-enoate is sourced from PubChem (CID 163165674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).