N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide

C33H31Cl2N7O4 — CID 17071891

IUPACN-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C33H31Cl2N7O4/c1-38-30-28(31(45)39(2)33(38)46)42(19-21-8-10-23(34)11-9-21)32(37-30)41-16-14-40(15-17-41)20-27(43)36-26-13-12-24(35)18-25(26)29(44)22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,36,43)
InChIKeyCHFCJVGBFRVJSC-UHFFFAOYSA-N
MW660.56 g/mol
LogP3.78
Rot. Bonds8

About N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide

N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (PubChem CID 17071891) has the molecular formula C33H31Cl2N7O4 and a molecular weight of 660.56 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
PubChem CID17071891
Molecular FormulaC33H31Cl2N7O4
Molecular Weight660.56 g/mol
Exact Mass659.18
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C33H31Cl2N7O4/c1-38-30-28(31(45)39(2)33(38)46)42(19-21-8-10-23(34)11-9-21)32(37-30)41-16-14-40(15-17-41)20-27(43)36-26-13-12-24(35)18-25(26)29(44)22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,36,43)
InChIKeyCHFCJVGBFRVJSC-UHFFFAOYSA-N
XLogP3.78
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (CID 17071891) is N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is Cn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The InChIKey is CHFCJVGBFRVJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N7O4/c1-38-30-28(31(45)39(2)33(38)46)42(19-21-8-10-23(34)11-9-21)32(37-30)41-16-14-40(15-17-41)20-27(43)36-26-13-12-24(35)18-25(26)29(44)22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,36,43).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide has a molecular weight of 660.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17071891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).