5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide

C30H32N4O5 — CID 15989407

IUPAC5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C30H32N4O5/c1-39-24-13-9-12-23(20-24)32-28(36)21-34-26-15-6-5-14-25(26)29(37)33(30(34)38)19-8-7-16-27(35)31-18-17-22-10-3-2-4-11-22/h2-6,9-15,20H,7-8,16-19,21H2,1H3,(H,31,35)(H,32,36)
InChIKeyVVOLGJRLCKUPJK-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.34
Rot. Bonds12

About 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide

5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide (PubChem CID 15989407) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide
PubChem CID15989407
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C30H32N4O5/c1-39-24-13-9-12-23(20-24)32-28(36)21-34-26-15-6-5-14-25(26)29(37)33(30(34)38)19-8-7-16-27(35)31-18-17-22-10-3-2-4-11-22/h2-6,9-15,20H,7-8,16-19,21H2,1H3,(H,31,35)(H,32,36)
InChIKeyVVOLGJRLCKUPJK-UHFFFAOYSA-N
XLogP3.34
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide?
The IUPAC name of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide (CID 15989407) is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide.
What is the SMILES notation for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide?
The canonical SMILES for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide is COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1.
What is the InChIKey of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide?
The InChIKey is VVOLGJRLCKUPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-39-24-13-9-12-23(20-24)32-28(36)21-34-26-15-6-5-14-25(26)29(37)33(30(34)38)19-8-7-16-27(35)31-18-17-22-10-3-2-4-11-22/h2-6,9-15,20H,7-8,16-19,21H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide?
5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide has a molecular weight of 528.61 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 15989407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).