adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid

C32H40N2O3 — CID 70567947

IUPACadamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid
SMILESNC12CC3CC(CC(C3)C1)C2.O=C(O)c1cn(C23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)cc1=O
InChIInChI=1S/C22H23NO3.C10H17N/c24-20-9-19(17-4-2-1-3-5-17)23(13-18(20)21(25)26)22-10-14-6-15(11-22)8-16(7-14)12-22;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-5,9,13-16H,6-8,10-12H2,(H,25,26);7-9H,1-6,11H2
InChIKeyAOGWQWCDZBARBT-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.05
Rot. Bonds3

About adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid

adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid (PubChem CID 70567947) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Nameadamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid
PubChem CID70567947
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Nameadamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid
SMILESNC12CC3CC(CC(C3)C1)C2.O=C(O)c1cn(C23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)cc1=O
InChIInChI=1S/C22H23NO3.C10H17N/c24-20-9-19(17-4-2-1-3-5-17)23(13-18(20)21(25)26)22-10-14-6-15(11-22)8-16(7-14)12-22;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-5,9,13-16H,6-8,10-12H2,(H,25,26);7-9H,1-6,11H2
InChIKeyAOGWQWCDZBARBT-UHFFFAOYSA-N
XLogP6.05
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid?
The IUPAC name of adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid (CID 70567947) is adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid?
The canonical SMILES for adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid is NC12CC3CC(CC(C3)C1)C2.O=C(O)c1cn(C23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)cc1=O.
What is the InChIKey of adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid?
The InChIKey is AOGWQWCDZBARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C10H17N/c24-20-9-19(17-4-2-1-3-5-17)23(13-18(20)21(25)26)22-10-14-6-15(11-22)8-16(7-14)12-22;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-5,9,13-16H,6-8,10-12H2,(H,25,26);7-9H,1-6,11H2.
What are the key properties of adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid?
adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid has a molecular weight of 500.68 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;1-(1-adamantyl)-4-oxo-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 70567947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).