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

C24H28ClNO4 — CID 2827818

IUPAC[2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.Cl
InChIInChI=1S/C24H27NO4.ClH/c1-27-19-6-5-18(11-21(19)28-2)22-20(4-3-7-25-22)29-23(26)24-12-15-8-16(13-24)10-17(9-15)14-24;/h3-7,11,15-17H,8-10,12-14H2,1-2H3;1H
InChIKeyPJYRYXNFHGOKCW-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.31
Rot. Bonds5

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

[2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride (PubChem CID 2827818) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
PubChem CID2827818
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name[2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.Cl
InChIInChI=1S/C24H27NO4.ClH/c1-27-19-6-5-18(11-21(19)28-2)22-20(4-3-7-25-22)29-23(26)24-12-15-8-16(13-24)10-17(9-15)14-24;/h3-7,11,15-17H,8-10,12-14H2,1-2H3;1H
InChIKeyPJYRYXNFHGOKCW-UHFFFAOYSA-N
XLogP5.31
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride (CID 2827818) is [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride is COc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.Cl.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
The InChIKey is PJYRYXNFHGOKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.ClH/c1-27-19-6-5-18(11-21(19)28-2)22-20(4-3-7-25-22)29-23(26)24-12-15-8-16(13-24)10-17(9-15)14-24;/h3-7,11,15-17H,8-10,12-14H2,1-2H3;1H.
What are the key properties of [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride?
[2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride has a molecular weight of 429.94 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrochloride is sourced from PubChem (CID 2827818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).