6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione

C31H34N6O2 — CID 68578299

IUPAC6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC[C@@H]1CN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CCN1Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C31H34N6O2/c1-19-17-37(15-14-36(19)18-20-8-13-23-25(16-20)34-30(39)29(38)33-23)26-7-5-6-24-27(26)35-28(32-24)21-9-11-22(12-10-21)31(2,3)4/h5-13,16,19H,14-15,17-18H2,1-4H3,(H,32,35)(H,33,38)(H,34,39)/t19-/m1/s1
InChIKeyOHKAYPMYDDMXQG-LJQANCHMSA-N
MW522.65 g/mol
LogP4.77
Rot. Bonds4

About 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 68578299) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID68578299
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC[C@@H]1CN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CCN1Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C31H34N6O2/c1-19-17-37(15-14-36(19)18-20-8-13-23-25(16-20)34-30(39)29(38)33-23)26-7-5-6-24-27(26)35-28(32-24)21-9-11-22(12-10-21)31(2,3)4/h5-13,16,19H,14-15,17-18H2,1-4H3,(H,32,35)(H,33,38)(H,34,39)/t19-/m1/s1
InChIKeyOHKAYPMYDDMXQG-LJQANCHMSA-N
XLogP4.77
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 68578299) is 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is C[C@@H]1CN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CCN1Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is OHKAYPMYDDMXQG-LJQANCHMSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-19-17-37(15-14-36(19)18-20-8-13-23-25(16-20)34-30(39)29(38)33-23)26-7-5-6-24-27(26)35-28(32-24)21-9-11-22(12-10-21)31(2,3)4/h5-13,16,19H,14-15,17-18H2,1-4H3,(H,32,35)(H,33,38)(H,34,39)/t19-/m1/s1.
What are the key properties of 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 522.65 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 68578299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).