3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid

C29H30N4O6 — CID 143067421

About 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid

3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid (PubChem CID 143067421) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
• PubChem CID: 143067421
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
• SMILES: CCNCc1ccc2c(=O)n(-c3ccc(CC(NC(=O)c4c(C)cccc4O)C(=O)O)cc3)c(=O)n(C)c2c1
• InChI: InChI=1S/C29H30N4O6/c1-4-30-16-19-10-13-21-23(15-19)32(3)29(39)33(27(21)36)20-11-8-18(9-12-20)14-22(28(37)38)31-26(35)25-17(2)6-5-7-24(25)34/h5-13,15,22,30,34H,4,14,16H2,1-3H3,(H,31,35)(H,37,38)
• InChIKey: MXQQWUVHVUHFJY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 142.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid (CID 143067421) is 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid is CCNCc1ccc2c(=O)n(-c3ccc(CC(NC(=O)c4c(C)cccc4O)C(=O)O)cc3)c(=O)n(C)c2c1.

What is the InChIKey of 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid?

The InChIKey is MXQQWUVHVUHFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-4-30-16-19-10-13-21-23(15-19)32(3)29(39)33(27(21)36)20-11-8-18(9-12-20)14-22(28(37)38)31-26(35)25-17(2)6-5-7-24(25)34/h5-13,15,22,30,34H,4,14,16H2,1-3H3,(H,31,35)(H,37,38).

What are the key properties of 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid?

3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 530.58 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 143067421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).