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

C23H28ClNO4 — CID 2829059

IUPAC[2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride
SMILESCOc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.O
InChIInChI=1S/C23H25NO3.ClH.H2O/c1-26-19-6-4-18(5-7-19)21-20(3-2-8-24-21)27-22(25)23-12-15-9-16(13-23)11-17(10-15)14-23;;/h2-8,15-17H,9-14H2,1H3;1H;1H2
InChIKeyIVSHCUGCCQKZCP-UHFFFAOYSA-N
MW417.93 g/mol
LogP4.48
Rot. Bonds4

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

[2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride (PubChem CID 2829059) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride
PubChem CID2829059
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride
SMILESCOc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.O
InChIInChI=1S/C23H25NO3.ClH.H2O/c1-26-19-6-4-18(5-7-19)21-20(3-2-8-24-21)27-22(25)23-12-15-9-16(13-23)11-17(10-15)14-23;;/h2-8,15-17H,9-14H2,1H3;1H;1H2
InChIKeyIVSHCUGCCQKZCP-UHFFFAOYSA-N
XLogP4.48
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride?
The IUPAC name of [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride (CID 2829059) is [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride?
The canonical SMILES for [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride is COc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.O.
What is the InChIKey of [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride?
The InChIKey is IVSHCUGCCQKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH.H2O/c1-26-19-6-4-18(5-7-19)21-20(3-2-8-24-21)27-22(25)23-12-15-9-16(13-23)11-17(10-15)14-23;;/h2-8,15-17H,9-14H2,1H3;1H;1H2.
What are the key properties of [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride?
[2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride has a molecular weight of 417.93 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 2829059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).