1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C27H33NO5 — CID 59375234

IUPAC1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOCCC1CN(C(=O)OC(C)(C)C)CC(C(=O)OC)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H33NO5/c1-27(2,3)33-26(30)28-17-22(14-15-31-4)24(23(18-28)25(29)32-5)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,16,22H,14-15,17-18H2,1-5H3
InChIKeyGQMIPJBCUICQIZ-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.18
Rot. Bonds6

About 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59375234) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59375234
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOCCC1CN(C(=O)OC(C)(C)C)CC(C(=O)OC)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H33NO5/c1-27(2,3)33-26(30)28-17-22(14-15-31-4)24(23(18-28)25(29)32-5)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,16,22H,14-15,17-18H2,1-5H3
InChIKeyGQMIPJBCUICQIZ-UHFFFAOYSA-N
XLogP5.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59375234) is 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COCCC1CN(C(=O)OC(C)(C)C)CC(C(=O)OC)=C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is GQMIPJBCUICQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-27(2,3)33-26(30)28-17-22(14-15-31-4)24(23(18-28)25(29)32-5)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,16,22H,14-15,17-18H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).