N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide

C26H28N2O3 — CID 7917901

IUPACN'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H28N2O3/c29-23(15-26-12-16-9-17(13-26)11-18(10-16)14-26)27-28-25(30)24-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)24/h1-8,16-18,24H,9-15H2,(H,27,29)(H,28,30)
InChIKeyYRINPQZUADKMCS-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.68
Rot. Bonds3

About N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide (PubChem CID 7917901) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide
PubChem CID7917901
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H28N2O3/c29-23(15-26-12-16-9-17(13-26)11-18(10-16)14-26)27-28-25(30)24-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)24/h1-8,16-18,24H,9-15H2,(H,27,29)(H,28,30)
InChIKeyYRINPQZUADKMCS-UHFFFAOYSA-N
XLogP4.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide (CID 7917901) is N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide?
The InChIKey is YRINPQZUADKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-23(15-26-12-16-9-17(13-26)11-18(10-16)14-26)27-28-25(30)24-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)24/h1-8,16-18,24H,9-15H2,(H,27,29)(H,28,30).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide has a molecular weight of 416.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide is sourced from PubChem (CID 7917901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).