N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C29H25Cl2N3O4 — CID 46247637

IUPACN-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(C(=O)NC3CCCC3)cc2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25Cl2N3O4/c30-23-14-13-20(15-24(23)31)26(35)17-33-25-8-4-3-7-22(25)28(37)34(29(33)38)16-18-9-11-19(12-10-18)27(36)32-21-5-1-2-6-21/h3-4,7-15,21H,1-2,5-6,16-17H2,(H,32,36)
InChIKeyANJNCFHNELZUST-UHFFFAOYSA-N
MW550.44 g/mol
LogP5.07
Rot. Bonds7

About N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46247637) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID46247637
Molecular FormulaC29H25Cl2N3O4
Molecular Weight550.44 g/mol
Exact Mass549.12
IUPAC NameN-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(C(=O)NC3CCCC3)cc2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25Cl2N3O4/c30-23-14-13-20(15-24(23)31)26(35)17-33-25-8-4-3-7-22(25)28(37)34(29(33)38)16-18-9-11-19(12-10-18)27(36)32-21-5-1-2-6-21/h3-4,7-15,21H,1-2,5-6,16-17H2,(H,32,36)
InChIKeyANJNCFHNELZUST-UHFFFAOYSA-N
XLogP5.07
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247428
N-cyclopentyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502325
3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 155322949
N-(1-benzylpiperidin-4-yl)-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247472
N-cyclopentyl-4-(2,4-dioxo-1-phenacylquinazolin-3-yl)butanamide
CID 6619275
N-cyclopentyl-4-[[6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793472
5-[1-[(4-bromophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50742795
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
CID 20857241
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-cyclohexylacetamide
CID 50768877
4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide
CID 50793258
N-cyclopentyl-5-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 3235637

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 46247637) is N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is O=C(Cn1c(=O)n(Cc2ccc(C(=O)NC3CCCC3)cc2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is ANJNCFHNELZUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c30-23-14-13-20(15-24(23)31)26(35)17-33-25-8-4-3-7-22(25)28(37)34(29(33)38)16-18-9-11-19(12-10-18)27(36)32-21-5-1-2-6-21/h3-4,7-15,21H,1-2,5-6,16-17H2,(H,32,36).
What are the key properties of N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 550.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46247637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).