7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione

C29H31N7O2 — CID 11620431

IUPAC7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H31N7O2/c1-29(2,3)20-9-7-19(8-10-20)25-31-21-5-4-6-23(24(21)33-25)36-13-11-35(12-14-36)17-18-15-22-26(30-16-18)34-28(38)27(37)32-22/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,33)(H,32,37)(H,30,34,38)
InChIKeyXHQHYXWJUZSIFJ-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.77
Rot. Bonds4

About 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione

7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 11620431) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
PubChem CID11620431
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H31N7O2/c1-29(2,3)20-9-7-19(8-10-20)25-31-21-5-4-6-23(24(21)33-25)36-13-11-35(12-14-36)17-18-15-22-26(30-16-18)34-28(38)27(37)32-22/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,33)(H,32,37)(H,30,34,38)
InChIKeyXHQHYXWJUZSIFJ-UHFFFAOYSA-N
XLogP3.77
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione (CID 11620431) is 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione?
The InChIKey is XHQHYXWJUZSIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,3)20-9-7-19(8-10-20)25-31-21-5-4-6-23(24(21)33-25)36-13-11-35(12-14-36)17-18-15-22-26(30-16-18)34-28(38)27(37)32-22/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,33)(H,32,37)(H,30,34,38).
What are the key properties of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione?
7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 509.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 11620431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).