3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide

C30H28ClN3O5 — CID 20857241

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n(Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C30H28ClN3O5/c31-22-6-4-5-19(13-22)16-33-25-15-21(28(35)32-23-7-2-1-3-8-23)10-11-24(25)29(36)34(30(33)37)17-20-9-12-26-27(14-20)39-18-38-26/h4-6,9-15,23H,1-3,7-8,16-18H2,(H,32,35)
InChIKeyOFWRUHMEBZAEBE-UHFFFAOYSA-N
MW546.02 g/mol
LogP4.70
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide (PubChem CID 20857241) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
PubChem CID20857241
Molecular FormulaC30H28ClN3O5
Molecular Weight546.02 g/mol
Exact Mass545.17
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n(Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C30H28ClN3O5/c31-22-6-4-5-19(13-22)16-33-25-15-21(28(35)32-23-7-2-1-3-8-23)10-11-24(25)29(36)34(30(33)37)17-20-9-12-26-27(14-20)39-18-38-26/h4-6,9-15,23H,1-3,7-8,16-18H2,(H,32,35)
InChIKeyOFWRUHMEBZAEBE-UHFFFAOYSA-N
XLogP4.70
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.02
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
CID 15989537
N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
CID 59541359
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247637
2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 159528121
N-cyclopentyl-4-[[6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793472
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774524
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-chlorophenyl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27555520
4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50793489
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247428

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide (CID 20857241) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide is O=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n(Cc3cccc(Cl)c3)c2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide?
The InChIKey is OFWRUHMEBZAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c31-22-6-4-5-19(13-22)16-33-25-15-21(28(35)32-23-7-2-1-3-8-23)10-11-24(25)29(36)34(30(33)37)17-20-9-12-26-27(14-20)39-18-38-26/h4-6,9-15,23H,1-3,7-8,16-18H2,(H,32,35).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide is sourced from PubChem (CID 20857241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).