methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride

C23H29Cl2N3O3 — CID 69445298

IUPACmethyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1coc(-c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-13(2)10-18-17(11-24)21(16-8-6-14(3)7-9-16)20(15(4)25-18)22-26-19(12-29-22)23(27)28-5;;/h6-9,12-13H,10-11,24H2,1-5H3;2*1H
InChIKeyRMZMHLYUBBKRBZ-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.31
Rot. Bonds6

About methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride

methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride (PubChem CID 69445298) has the molecular formula C23H29Cl2N3O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride
PubChem CID69445298
Molecular FormulaC23H29Cl2N3O3
Molecular Weight466.41 g/mol
Exact Mass465.16
IUPAC Namemethyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1coc(-c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-13(2)10-18-17(11-24)21(16-8-6-14(3)7-9-16)20(15(4)25-18)22-26-19(12-29-22)23(27)28-5;;/h6-9,12-13H,10-11,24H2,1-5H3;2*1H
InChIKeyRMZMHLYUBBKRBZ-UHFFFAOYSA-N
XLogP5.31
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride (CID 69445298) is methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride is COC(=O)c1coc(-c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1.Cl.Cl.
What is the InChIKey of methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride?
The InChIKey is RMZMHLYUBBKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.2ClH/c1-13(2)10-18-17(11-24)21(16-8-6-14(3)7-9-16)20(15(4)25-18)22-26-19(12-29-22)23(27)28-5;;/h6-9,12-13H,10-11,24H2,1-5H3;2*1H.
What are the key properties of methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride?
methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride has a molecular weight of 466.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride is sourced from PubChem (CID 69445298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).