3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H22N8O3 — CID 135820273

IUPAC3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2ccc3nc(-c4n[nH]c5ccc([N+](=O)[O-])cc45)[nH]c3c2)CC1
InChIInChI=1S/C26H22N8O3/c35-26-29-21-3-1-2-4-23(21)33(26)15-9-11-32(12-10-15)16-5-8-20-22(14-16)28-25(27-20)24-18-13-17(34(36)37)6-7-19(18)30-31-24/h1-8,13-15H,9-12H2,(H,27,28)(H,29,35)(H,30,31)
InChIKeyOFAYYBUJANVTDF-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.50
Rot. Bonds4

About 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 135820273) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID135820273
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2ccc3nc(-c4n[nH]c5ccc([N+](=O)[O-])cc45)[nH]c3c2)CC1
InChIInChI=1S/C26H22N8O3/c35-26-29-21-3-1-2-4-23(21)33(26)15-9-11-32(12-10-15)16-5-8-20-22(14-16)28-25(27-20)24-18-13-17(34(36)37)6-7-19(18)30-31-24/h1-8,13-15H,9-12H2,(H,27,28)(H,29,35)(H,30,31)
InChIKeyOFAYYBUJANVTDF-UHFFFAOYSA-N
XLogP4.50
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
2-(5-nitro-1H-indazol-3-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1H-imidazo[4,5-b]pyridine
CID 135819971
2-(5-bromo-1H-indazol-3-yl)-6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole
CID 135820166
3-[6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820201
N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820408
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole
CID 135820279
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
1-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 135820363
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
CID 135820485
2-(4-methoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 135820292
6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 58884993
2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 137133151

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 135820273) is 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(c2ccc3nc(-c4n[nH]c5ccc([N+](=O)[O-])cc45)[nH]c3c2)CC1.
What is the InChIKey of 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OFAYYBUJANVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c35-26-29-21-3-1-2-4-23(21)33(26)15-9-11-32(12-10-15)16-5-8-20-22(14-16)28-25(27-20)24-18-13-17(34(36)37)6-7-19(18)30-31-24/h1-8,13-15H,9-12H2,(H,27,28)(H,29,35)(H,30,31).
What are the key properties of 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 494.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135820273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).