N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide

C35H35N3O8 — CID 135639647

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide (PubChem CID 135639647) has the molecular formula C35H35N3O8 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide
• PubChem CID: 135639647
• Molecular Formula: C35H35N3O8
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide
• SMILES: COc1ccc(CCOc2ccc(C(CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2OC)cc1
• InChI: InChI=1S/C35H35N3O8/c1-44-25-10-6-22(7-11-25)15-18-46-29-13-9-24(20-30(29)45-2)26(33-34(42)37-31-5-3-4-17-38(31)35(33)43)21-32(41)36-16-14-23-8-12-27(39)28(40)19-23/h3-13,17,19-20,26,39-40,42H,14-16,18,21H2,1-2H3,(H,36,41)
• InChIKey: YLIALYYSJBQPRC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 151.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide?

The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide (CID 135639647) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide.

What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide?

The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide is COc1ccc(CCOc2ccc(C(CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2OC)cc1.

What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide?

The InChIKey is YLIALYYSJBQPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O8/c1-44-25-10-6-22(7-11-25)15-18-46-29-13-9-24(20-30(29)45-2)26(33-34(42)37-31-5-3-4-17-38(31)35(33)43)21-32(41)36-16-14-23-8-12-27(39)28(40)19-23/h3-13,17,19-20,26,39-40,42H,14-16,18,21H2,1-2H3,(H,36,41).

What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide?

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide has a molecular weight of 625.68 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanamide is sourced from PubChem (CID 135639647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).