4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione

C33H36N6O2 — CID 68579779

IUPAC4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione
SMILESCCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6C5CCCC5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C33H36N6O2/c1-2-22-10-13-24(14-11-22)31-34-26-8-5-9-29(30(26)36-31)38-18-16-37(17-19-38)21-23-12-15-28-27(20-23)35-32(40)33(41)39(28)25-6-3-4-7-25/h5,8-15,20,25H,2-4,6-7,16-19,21H2,1H3,(H,34,36)(H,35,40)
InChIKeyDIQVPBVYPIFWNS-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.23
Rot. Bonds6

About 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione

4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione (PubChem CID 68579779) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione
PubChem CID68579779
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione
SMILESCCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6C5CCCC5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C33H36N6O2/c1-2-22-10-13-24(14-11-22)31-34-26-8-5-9-29(30(26)36-31)38-18-16-37(17-19-38)21-23-12-15-28-27(20-23)35-32(40)33(41)39(28)25-6-3-4-7-25/h5,8-15,20,25H,2-4,6-7,16-19,21H2,1H3,(H,34,36)(H,35,40)
InChIKeyDIQVPBVYPIFWNS-UHFFFAOYSA-N
XLogP5.23
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione (CID 68579779) is 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione is CCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6C5CCCC5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione?
The InChIKey is DIQVPBVYPIFWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-2-22-10-13-24(14-11-22)31-34-26-8-5-9-29(30(26)36-31)38-18-16-37(17-19-38)21-23-12-15-28-27(20-23)35-32(40)33(41)39(28)25-6-3-4-7-25/h5,8-15,20,25H,2-4,6-7,16-19,21H2,1H3,(H,34,36)(H,35,40).
What are the key properties of 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione?
4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione has a molecular weight of 548.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 68579779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).