[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate

C26H31NO4 — CID 71671809

IUPAC[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
SMILESCOc1ccc(Cc2nc(C)ccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C26H31NO4/c1-16-4-6-22(21(27-16)11-17-5-7-23(29-2)24(12-17)30-3)31-25(28)26-13-18-8-19(14-26)10-20(9-18)15-26/h4-7,12,18-20H,8-11,13-15H2,1-3H3
InChIKeyAPLPHDAYBYUSRJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.12
Rot. Bonds6

About [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate

[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate (PubChem CID 71671809) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
PubChem CID71671809
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
SMILESCOc1ccc(Cc2nc(C)ccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C26H31NO4/c1-16-4-6-22(21(27-16)11-17-5-7-23(29-2)24(12-17)30-3)31-25(28)26-13-18-8-19(14-26)10-20(9-18)15-26/h4-7,12,18-20H,8-11,13-15H2,1-3H3
InChIKeyAPLPHDAYBYUSRJ-UHFFFAOYSA-N
XLogP5.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
CID 4916755
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridin-3-ol
CID 1204262
4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
CID 158328146
(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
CID 175927527
2-[[(3,4-dimethoxyphenyl)methylamino]methyl]-6-methylpyridin-3-ol
CID 78928448
[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate
CID 137078911
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 126336141
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate (CID 71671809) is [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate is COc1ccc(Cc2nc(C)ccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate?
The InChIKey is APLPHDAYBYUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-16-4-6-22(21(27-16)11-17-5-7-23(29-2)24(12-17)30-3)31-25(28)26-13-18-8-19(14-26)10-20(9-18)15-26/h4-7,12,18-20H,8-11,13-15H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate?
[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate is sourced from PubChem (CID 71671809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).