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

C29H31N3O7 — CID 135639662

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide (PubChem CID 135639662) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanamide
• PubChem CID: 135639662
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C
• InChI: InChI=1S/C29H31N3O7/c1-17(2)39-23-10-8-19(15-24(23)38-3)20(27-28(36)31-25-6-4-5-13-32(25)29(27)37)16-26(35)30-12-11-18-7-9-21(33)22(34)14-18/h4-10,13-15,17,20,33-34,36H,11-12,16H2,1-3H3,(H,30,35)
• InChIKey: YBEGUZJUYQYSKI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 142.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanamide (CID 135639662) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanamide is COc1cc(C(CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C.

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-propan-2-yloxyphenyl)propanamide?

The InChIKey is YBEGUZJUYQYSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-17(2)39-23-10-8-19(15-24(23)38-3)20(27-28(36)31-25-6-4-5-13-32(25)29(27)37)16-26(35)30-12-11-18-7-9-21(33)22(34)14-18/h4-10,13-15,17,20,33-34,36H,11-12,16H2,1-3H3,(H,30,35).

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-propan-2-yloxyphenyl)propanamide?

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide has a molecular weight of 533.58 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-propan-2-yloxyphenyl)propanamide is sourced from PubChem (CID 135639662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).