2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide

C24H27N3O4 — CID 156589849

IUPAC2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C3CCCCC32)c1
InChIInChI=1S/C24H27N3O4/c1-31-19-11-7-10-18(14-19)25-22(28)16-26-21-13-6-5-12-20(21)23(29)27(24(26)30)15-17-8-3-2-4-9-17/h2-4,7-11,14,20-21H,5-6,12-13,15-16H2,1H3,(H,25,28)
InChIKeyKAQSXRCBYQSJCI-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.66
Rot. Bonds6

About 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide

2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide (PubChem CID 156589849) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
PubChem CID156589849
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C3CCCCC32)c1
InChIInChI=1S/C24H27N3O4/c1-31-19-11-7-10-18(14-19)25-22(28)16-26-21-13-6-5-12-20(21)23(29)27(24(26)30)15-17-8-3-2-4-9-17/h2-4,7-11,14,20-21H,5-6,12-13,15-16H2,1H3,(H,25,28)
InChIKeyKAQSXRCBYQSJCI-UHFFFAOYSA-N
XLogP3.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 156589639
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 73202173
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-phenylacetamide
CID 156589664
N-(2,5-dimethoxyphenyl)-2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 156593212
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572517
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide (CID 156589849) is 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C3CCCCC32)c1.
What is the InChIKey of 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide?
The InChIKey is KAQSXRCBYQSJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-19-11-7-10-18(14-19)25-22(28)16-26-21-13-6-5-12-20(21)23(29)27(24(26)30)15-17-8-3-2-4-9-17/h2-4,7-11,14,20-21H,5-6,12-13,15-16H2,1H3,(H,25,28).
What are the key properties of 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide?
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 156589849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).