N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide

C28H27N5O6 — CID 135637117

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide (PubChem CID 135637117) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
• PubChem CID: 135637117
• Molecular Formula: C28H27N5O6
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
• SMILES: Cn1c(=O)n(C)c2cc(C(CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)ccc21
• InChI: InChI=1S/C28H27N5O6/c1-31-19-8-7-17(14-20(19)32(2)28(31)39)18(25-26(37)30-23-5-3-4-12-33(23)27(25)38)15-24(36)29-11-10-16-6-9-21(34)22(35)13-16/h3-9,12-14,18,34-35,37H,10-11,15H2,1-2H3,(H,29,36)
• InChIKey: VRDGDZLPQKXUET-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 151.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	1.88
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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide (CID 135637117) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide is Cn1c(=O)n(C)c2cc(C(CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)ccc21.

What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?

The InChIKey is VRDGDZLPQKXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-31-19-8-7-17(14-20(19)32(2)28(31)39)18(25-26(37)30-23-5-3-4-12-33(23)27(25)38)15-24(36)29-11-10-16-6-9-21(34)22(35)13-16/h3-9,12-14,18,34-35,37H,10-11,15H2,1-2H3,(H,29,36).

What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide?

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide has a molecular weight of 529.55 g/mol, XLogP of 1.88, 7 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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 135637117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).