4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

C30H33N3O4 — CID 53301904

IUPAC4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C30H33N3O4/c1-21(2)24-13-9-22(10-14-24)19-32-27-8-5-4-7-26(27)29(35)33(30(32)36)20-23-11-15-25(16-12-23)28(34)31-17-6-18-37-3/h4-5,7-16,21H,6,17-20H2,1-3H3,(H,31,34)
InChIKeyDFHVQORUCUBCMJ-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.15
Rot. Bonds10

About 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 53301904) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
PubChem CID53301904
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C30H33N3O4/c1-21(2)24-13-9-22(10-14-24)19-32-27-8-5-4-7-26(27)29(35)33(30(32)36)20-23-11-15-25(16-12-23)28(34)31-17-6-18-37-3/h4-5,7-16,21H,6,17-20H2,1-3H3,(H,31,34)
InChIKeyDFHVQORUCUBCMJ-UHFFFAOYSA-N
XLogP4.15
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 53301904) is 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(C)C)cc3)c2=O)cc1.
What is the InChIKey of 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is DFHVQORUCUBCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-21(2)24-13-9-22(10-14-24)19-32-27-8-5-4-7-26(27)29(35)33(30(32)36)20-23-11-15-25(16-12-23)28(34)31-17-6-18-37-3/h4-5,7-16,21H,6,17-20H2,1-3H3,(H,31,34).
What are the key properties of 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 499.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 53301904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).