N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide

C33H36N4O5 — CID 176760782

About N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide

N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide (PubChem CID 176760782) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide
• PubChem CID: 176760782
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide
• SMILES: CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3ccccc3O)c(=O)n1CC2
• InChI: InChI=1S/C33H36N4O5/c1-6-42-29-17-23-11-13-36-26(25(23)18-28(29)41-5)19-30(35-31-21(3)15-20(2)16-22(31)4)37(33(36)40)14-12-34-32(39)24-9-7-8-10-27(24)38/h7-10,15-19,38H,6,11-14H2,1-5H3,(H,34,39)/b35-30+
• InChIKey: FDHMTKPDZDYQOX-WUZYOQQESA-N
• XLogP: 4.57
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide?

The IUPAC name of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide (CID 176760782) is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide?

The canonical SMILES for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3ccccc3O)c(=O)n1CC2.

What is the InChIKey of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide?

The InChIKey is FDHMTKPDZDYQOX-WUZYOQQESA-N. The full InChI is InChI=1S/C33H36N4O5/c1-6-42-29-17-23-11-13-36-26(25(23)18-28(29)41-5)19-30(35-31-21(3)15-20(2)16-22(31)4)37(33(36)40)14-12-34-32(39)24-9-7-8-10-27(24)38/h7-10,15-19,38H,6,11-14H2,1-5H3,(H,34,39)/b35-30+.

What are the key properties of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide?

N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide has a molecular weight of 568.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 176760782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).