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

C35H35N7O2 — CID 68577717

IUPAC7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione
SMILESCCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6CCc5cccnc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C35H35N7O2/c1-2-24-8-11-27(12-9-24)33-37-28-6-3-7-31(32(28)39-33)41-19-17-40(18-20-41)23-26-10-13-30-29(21-26)38-34(43)35(44)42(30)16-14-25-5-4-15-36-22-25/h3-13,15,21-22H,2,14,16-20,23H2,1H3,(H,37,39)(H,38,43)
InChIKeyRJPXBTMRIWXELM-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.76
Rot. Bonds8

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

7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione (PubChem CID 68577717) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione
PubChem CID68577717
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione
SMILESCCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6CCc5cccnc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C35H35N7O2/c1-2-24-8-11-27(12-9-24)33-37-28-6-3-7-31(32(28)39-33)41-19-17-40(18-20-41)23-26-10-13-30-29(21-26)38-34(43)35(44)42(30)16-14-25-5-4-15-36-22-25/h3-13,15,21-22H,2,14,16-20,23H2,1H3,(H,37,39)(H,38,43)
InChIKeyRJPXBTMRIWXELM-UHFFFAOYSA-N
XLogP4.76
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione (CID 68577717) is 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione is CCc1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)[nH]c(=O)c(=O)n6CCc5cccnc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is RJPXBTMRIWXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-2-24-8-11-27(12-9-24)33-37-28-6-3-7-31(32(28)39-33)41-19-17-40(18-20-41)23-26-10-13-30-29(21-26)38-34(43)35(44)42(30)16-14-25-5-4-15-36-22-25/h3-13,15,21-22H,2,14,16-20,23H2,1H3,(H,37,39)(H,38,43).
What are the key properties of 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione?
7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 585.71 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-pyridin-3-ylethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 68577717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).