[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride

C23H26ClNO2 — CID 11957313

IUPAC[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
SMILESCc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C23H25NO2.ClH/c1-15-4-6-19(7-5-15)21-20(3-2-8-24-21)26-22(25)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-8,16-18H,9-14H2,1H3;1H
InChIKeyYCPCDCHMTQVASB-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.60
Rot. Bonds3

About [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride

[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride (PubChem CID 11957313) has the molecular formula C23H26ClNO2 and a molecular weight of 383.92 g/mol. Its IUPAC name is [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
PubChem CID11957313
Molecular FormulaC23H26ClNO2
Molecular Weight383.92 g/mol
Exact Mass383.17
IUPAC Name[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
SMILESCc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C23H25NO2.ClH/c1-15-4-6-19(7-5-15)21-20(3-2-8-24-21)26-22(25)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-8,16-18H,9-14H2,1H3;1H
InChIKeyYCPCDCHMTQVASB-UHFFFAOYSA-N
XLogP5.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The IUPAC name of [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride (CID 11957313) is [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride.
What is the SMILES notation for [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The canonical SMILES for [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride is Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.
What is the InChIKey of [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The InChIKey is YCPCDCHMTQVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.ClH/c1-15-4-6-19(7-5-15)21-20(3-2-8-24-21)26-22(25)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-8,16-18H,9-14H2,1H3;1H.
What are the key properties of [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
[2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride is sourced from PubChem (CID 11957313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).