N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide

C23H23N5O4 — CID 171673684

IUPACN-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NC1CC12CCN(C(=O)c1ccc3nc[nH]c3c1)CC2
InChIInChI=1S/C23H23N5O4/c29-21(11-15-2-1-3-17(10-15)28(31)32)26-20-13-23(20)6-8-27(9-7-23)22(30)16-4-5-18-19(12-16)25-14-24-18/h1-5,10,12,14,20H,6-9,11,13H2,(H,24,25)(H,26,29)
InChIKeyNECSVUDMXOGQHQ-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.82
Rot. Bonds5

About N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide

N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide (PubChem CID 171673684) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide
PubChem CID171673684
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC NameN-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NC1CC12CCN(C(=O)c1ccc3nc[nH]c3c1)CC2
InChIInChI=1S/C23H23N5O4/c29-21(11-15-2-1-3-17(10-15)28(31)32)26-20-13-23(20)6-8-27(9-7-23)22(30)16-4-5-18-19(12-16)25-14-24-18/h1-5,10,12,14,20H,6-9,11,13H2,(H,24,25)(H,26,29)
InChIKeyNECSVUDMXOGQHQ-UHFFFAOYSA-N
XLogP2.82
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
3H-benzimidazol-5-yl-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110745920
3H-benzimidazol-5-yl-(2,3-diphenyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 59686161
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 110821514
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556405
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 108569341

Frequently Asked Questions

What is the IUPAC name of N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide (CID 171673684) is N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide is O=C(Cc1cccc([N+](=O)[O-])c1)NC1CC12CCN(C(=O)c1ccc3nc[nH]c3c1)CC2.
What is the InChIKey of N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide?
The InChIKey is NECSVUDMXOGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c29-21(11-15-2-1-3-17(10-15)28(31)32)26-20-13-23(20)6-8-27(9-7-23)22(30)16-4-5-18-19(12-16)25-14-24-18/h1-5,10,12,14,20H,6-9,11,13H2,(H,24,25)(H,26,29).
What are the key properties of N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide?
N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide has a molecular weight of 433.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3H-benzimidazole-5-carbonyl)-6-azaspiro[2.5]octan-2-yl]-2-(3-nitrophenyl)acetamide is sourced from PubChem (CID 171673684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).