4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

C33H30N4O5 — CID 15989634

IUPAC4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C33H30N4O5/c1-22-10-12-23(13-11-22)19-34-31(39)25-16-14-24(15-17-25)20-37-32(40)28-8-3-4-9-29(28)36(33(37)41)21-30(38)35-26-6-5-7-27(18-26)42-2/h3-18H,19-21H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyHGFGKUVDCIOFIJ-UHFFFAOYSA-N
MW562.63 g/mol
LogP4.10
Rot. Bonds9

About 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 15989634) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID15989634
Molecular FormulaC33H30N4O5
Molecular Weight562.63 g/mol
Exact Mass562.22
IUPAC Name4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C33H30N4O5/c1-22-10-12-23(13-11-22)19-34-31(39)25-16-14-24(15-17-25)20-37-32(40)28-8-3-4-9-29(28)36(33(37)41)21-30(38)35-26-6-5-7-27(18-26)42-2/h3-18H,19-21H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyHGFGKUVDCIOFIJ-UHFFFAOYSA-N
XLogP4.10
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 15989634) is 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c3ccccc32)c1.
What is the InChIKey of 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is HGFGKUVDCIOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-22-10-12-23(13-11-22)19-34-31(39)25-16-14-24(15-17-25)20-37-32(40)28-8-3-4-9-29(28)36(33(37)41)21-30(38)35-26-6-5-7-27(18-26)42-2/h3-18H,19-21H2,1-2H3,(H,34,39)(H,35,38).
What are the key properties of 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 562.63 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 15989634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).