N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C24H19N3O5 — CID 66689329

IUPACN-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O5/c1-30-17-9-7-16(8-10-17)27-22(26-19-5-3-2-4-18(19)24(27)29)13-25-23(28)15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyOZRRMRPKNCWMOX-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.05
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 66689329) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID66689329
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC NameN-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O5/c1-30-17-9-7-16(8-10-17)27-22(26-19-5-3-2-4-18(19)24(27)29)13-25-23(28)15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyOZRRMRPKNCWMOX-UHFFFAOYSA-N
XLogP3.05
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 59079749
N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 113081769
N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689242
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42718793
N-[3-(4-methoxyphenyl)-2-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 110288459
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393
N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689613
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42723060
N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 135590069

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 66689329) is N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OZRRMRPKNCWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-30-17-9-7-16(8-10-17)27-22(26-19-5-3-2-4-18(19)24(27)29)13-25-23(28)15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 66689329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).