2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

C29H29N3O5 — CID 27532411

IUPAC2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(C=O)cc1Cn1c(=O)n(-c2ccc(CC(=O)NCC(C)C)cc2)c(=O)c2ccccc21
InChIInChI=1S/C29H29N3O5/c1-19(2)16-30-27(34)15-20-8-11-23(12-9-20)32-28(35)24-6-4-5-7-25(24)31(29(32)36)17-22-14-21(18-33)10-13-26(22)37-3/h4-14,18-19H,15-17H2,1-3H3,(H,30,34)
InChIKeyIVBIFGOCLRBYQB-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.34
Rot. Bonds9

About 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 27532411) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
PubChem CID27532411
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(C=O)cc1Cn1c(=O)n(-c2ccc(CC(=O)NCC(C)C)cc2)c(=O)c2ccccc21
InChIInChI=1S/C29H29N3O5/c1-19(2)16-30-27(34)15-20-8-11-23(12-9-20)32-28(35)24-6-4-5-7-25(24)31(29(32)36)17-22-14-21(18-33)10-13-26(22)37-3/h4-14,18-19H,15-17H2,1-3H3,(H,30,34)
InChIKeyIVBIFGOCLRBYQB-UHFFFAOYSA-N
XLogP3.34
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (CID 27532411) is 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is COc1ccc(C=O)cc1Cn1c(=O)n(-c2ccc(CC(=O)NCC(C)C)cc2)c(=O)c2ccccc21.
What is the InChIKey of 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?
The InChIKey is IVBIFGOCLRBYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-19(2)16-30-27(34)15-20-8-11-23(12-9-20)32-28(35)24-6-4-5-7-25(24)31(29(32)36)17-22-14-21(18-33)10-13-26(22)37-3/h4-14,18-19H,15-17H2,1-3H3,(H,30,34).
What are the key properties of 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide?
2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 499.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 27532411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).