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

C30H32N4O5 — CID 15989635

IUPAC4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21
InChIInChI=1S/C30H32N4O5/c1-21-8-10-22(11-9-21)18-32-28(36)24-14-12-23(13-15-24)19-34-29(37)25-6-3-4-7-26(25)33(30(34)38)20-27(35)31-16-5-17-39-2/h3-4,6-15H,5,16-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyOVOPIIKMQPINRL-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.60
Rot. Bonds11

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

4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 15989635) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID15989635
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21
InChIInChI=1S/C30H32N4O5/c1-21-8-10-22(11-9-21)18-32-28(36)24-14-12-23(13-15-24)19-34-29(37)25-6-3-4-7-26(25)33(30(34)38)20-27(35)31-16-5-17-39-2/h3-4,6-15H,5,16-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyOVOPIIKMQPINRL-UHFFFAOYSA-N
XLogP2.60
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.60
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 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 15989635) is 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21.
What is the InChIKey of 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is OVOPIIKMQPINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-21-8-10-22(11-9-21)18-32-28(36)24-14-12-23(13-15-24)19-34-29(37)25-6-3-4-7-26(25)33(30(34)38)20-27(35)31-16-5-17-39-2/h3-4,6-15H,5,16-20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 15989635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).