tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H30N2O6S — CID 67083295

IUPACtert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)32-23(27)26-12-10-17(11-13-26)18-14-22(30-4)21(25-15-18)16-31-19-6-8-20(9-7-19)33(5,28)29/h6-10,14-15H,11-13,16H2,1-5H3
InChIKeyGTCPHRFOZZLNKZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67083295) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67083295
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nametert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)32-23(27)26-12-10-17(11-13-26)18-14-22(30-4)21(25-15-18)16-31-19-6-8-20(9-7-19)33(5,28)29/h6-10,14-15H,11-13,16H2,1-5H3
InChIKeyGTCPHRFOZZLNKZ-UHFFFAOYSA-N
XLogP4.10
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67083188
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
tert-butyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083201
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67083295) is tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GTCPHRFOZZLNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-24(2,3)32-23(27)26-12-10-17(11-13-26)18-14-22(30-4)21(25-15-18)16-31-19-6-8-20(9-7-19)33(5,28)29/h6-10,14-15H,11-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67083295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).