6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione

C36H37N7O2 — CID 44572236

IUPAC6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C36H37N7O2/c1-36(2,3)27-12-10-26(11-13-27)33-38-29-7-4-8-30(32(29)40-33)42-18-16-41(17-19-42)22-24-9-14-28-31(20-24)43(35(45)34(44)39-28)23-25-6-5-15-37-21-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,38,40)(H,39,44)
InChIKeyDJBINAQGDWQBRE-UHFFFAOYSA-N
MW599.74 g/mol
LogP5.30
Rot. Bonds6

About 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione (PubChem CID 44572236) has the molecular formula C36H37N7O2 and a molecular weight of 599.74 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione
PubChem CID44572236
Molecular FormulaC36H37N7O2
Molecular Weight599.74 g/mol
Exact Mass599.30
IUPAC Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C36H37N7O2/c1-36(2,3)27-12-10-26(11-13-27)33-38-29-7-4-8-30(32(29)40-33)42-18-16-41(17-19-42)22-24-9-14-28-31(20-24)43(35(45)34(44)39-28)23-25-6-5-15-37-21-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,38,40)(H,39,44)
InChIKeyDJBINAQGDWQBRE-UHFFFAOYSA-N
XLogP5.30
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 55.30
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 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione (CID 44572236) is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is DJBINAQGDWQBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2/c1-36(2,3)27-12-10-26(11-13-27)33-38-29-7-4-8-30(32(29)40-33)42-18-16-41(17-19-42)22-24-9-14-28-31(20-24)43(35(45)34(44)39-28)23-25-6-5-15-37-21-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,38,40)(H,39,44).
What are the key properties of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione?
6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 599.74 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(pyridin-3-ylmethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 44572236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).