4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid

C26H36N2O3 — CID 11626012

IUPAC4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H36N2O3/c1-25(2,28-10-8-19(9-11-28)18-6-4-3-5-7-18)23(29)27-22-20-12-17-13-21(22)16-26(14-17,15-20)24(30)31/h3-7,17,19-22H,8-16H2,1-2H3,(H,27,29)(H,30,31)
InChIKeySOIZFOFXVVLKFX-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.04
Rot. Bonds5

About 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11626012) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11626012
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H36N2O3/c1-25(2,28-10-8-19(9-11-28)18-6-4-3-5-7-18)23(29)27-22-20-12-17-13-21(22)16-26(14-17,15-20)24(30)31/h3-7,17,19-22H,8-16H2,1-2H3,(H,27,29)(H,30,31)
InChIKeySOIZFOFXVVLKFX-UHFFFAOYSA-N
XLogP4.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid (CID 11626012) is 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is SOIZFOFXVVLKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-25(2,28-10-8-19(9-11-28)18-6-4-3-5-7-18)23(29)27-22-20-12-17-13-21(22)16-26(14-17,15-20)24(30)31/h3-7,17,19-22H,8-16H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 424.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11626012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).