2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide

C33H33N3O7 — CID 159528121

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccc(C(=O)CC4CCCCC4)cc32)cc1
InChIInChI=1S/C33H33N3O7/c1-41-25-11-9-24(10-12-25)34-31(38)19-35-27-17-23(28(37)15-21-5-3-2-4-6-21)8-13-26(27)32(39)36(33(35)40)18-22-7-14-29-30(16-22)43-20-42-29/h7-14,16-17,21H,2-6,15,18-20H2,1H3,(H,34,38)
InChIKeyRYFSPCPIOVXHHX-UHFFFAOYSA-N
MW583.64 g/mol
LogP4.74
Rot. Bonds9

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 159528121) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID159528121
Molecular FormulaC33H33N3O7
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccc(C(=O)CC4CCCCC4)cc32)cc1
InChIInChI=1S/C33H33N3O7/c1-41-25-11-9-24(10-12-25)34-31(38)19-35-27-17-23(28(37)15-21-5-3-2-4-6-21)8-13-26(27)32(39)36(33(35)40)18-22-7-14-29-30(16-22)43-20-42-29/h7-14,16-17,21H,2-6,15,18-20H2,1H3,(H,34,38)
InChIKeyRYFSPCPIOVXHHX-UHFFFAOYSA-N
XLogP4.74
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 159528121) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccc(C(=O)CC4CCCCC4)cc32)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RYFSPCPIOVXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-41-25-11-9-24(10-12-25)34-31(38)19-35-27-17-23(28(37)15-21-5-3-2-4-6-21)8-13-26(27)32(39)36(33(35)40)18-22-7-14-29-30(16-22)43-20-42-29/h7-14,16-17,21H,2-6,15,18-20H2,1H3,(H,34,38).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 583.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 159528121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).