3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid

C22H26N4O6 — CID 78324214

IUPAC3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1nn(CCCO[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H26N4O6/c27-19(23-22-11-14-8-15(12-22)10-21(9-14,13-22)20(28)29)18-16-4-1-2-5-17(16)25(24-18)6-3-7-32-26(30)31/h1-2,4-5,14-15H,3,6-13H2,(H,23,27)(H,28,29)
InChIKeyGFHSIAASNLHHFQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.79
Rot. Bonds8

About 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid

3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 78324214) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid
PubChem CID78324214
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1nn(CCCO[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H26N4O6/c27-19(23-22-11-14-8-15(12-22)10-21(9-14,13-22)20(28)29)18-16-4-1-2-5-17(16)25(24-18)6-3-7-32-26(30)31/h1-2,4-5,14-15H,3,6-13H2,(H,23,27)(H,28,29)
InChIKeyGFHSIAASNLHHFQ-UHFFFAOYSA-N
XLogP2.79
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid (CID 78324214) is 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid is O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1nn(CCCO[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is GFHSIAASNLHHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c27-19(23-22-11-14-8-15(12-22)10-21(9-14,13-22)20(28)29)18-16-4-1-2-5-17(16)25(24-18)6-3-7-32-26(30)31/h1-2,4-5,14-15H,3,6-13H2,(H,23,27)(H,28,29).
What are the key properties of 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid?
3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 78324214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).